Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1892-29-1 / 2-(2-hydroxyethyldisulfanyl)ethanol
Basic Information
CAS
1892-29-1
Multi CAS
No
Molecular Formula
C4H10O2S2
Molecular Weight
154.300000
Exact Mass
154.012222
SMILES
C(CSSCCO)O
InChI
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
InChIKey
KYNFOMQIXZUKRK-UHFFFAOYSA-N
Physical Properties
Melting Point
25-27 °C
Boiling Point
158-163 °C at 3.50E+00 mm Hg
Physical Description
Liquid
Colorless viscous liquid with an unpleasant odor; Melting point approximately 25 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.09
TPSA
40.46
LogP / Solubility
WLOGP
0.35
MLOGP
0.3
XLogP3
-0.5
Consensus LogP
0.05
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301+H311 (37.4%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
H301 (88.8%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (11.2%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (38.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H317 (38.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501
