CAS RN: 1046490-81-6
2,4-dihydroxy-5-isopropylbenzodithioic acid
- Product code: SSC-006406
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 | Shenzhen | Inquiry |
1046490-81-6 / 2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid
2,4-Dihydroxy-5-isopropylbenzodithioic acid | 2,4-Dihydroxy-5-isopropylbenzodithioicacid | MFCD27976457
Basic Information
CAS
1046490-81-6
Multi CAS
No
Molecular Formula
C10H12O2S2
Molecular Weight
228.300000
Exact Mass
228.027872
SMILES
CC(C)C1=CC(=C(C=C1O)O)C(=S)S
InChI
InChI=1S/C10H12O2S2/c1-5(2)6-3-7(10(13)14)9(12)4-8(6)11/h3-5,11-12H,1-2H3,(H,13,14)
InChIKey
HWRNABBONOFDIQ-UHFFFAOYSA-N
Synonyms
2,4-Dihydroxy-5-isopropylbenzodithioic acid
2,4-Dihydroxy-5-isopropylbenzodithioicacid
MFCD27976457
2,4-dihydroxy-5-(propan-2-yl)benzene-1-carbodithioic acid
SCHEMBL3415374
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.55
TPSA
40.46
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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