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CAS 131074-55-0 (S)-(+)-1-(1-Naphthyl)ethyl isothiocyanate molecular structure lightbox
CAS RN: 131074-55-0

(S)-(+)-1-(1-Naphthyl)ethyl isothiocyanate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINS914472
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131074-55-0 / 1-[(1S)-1-isothiocyanatoethyl]naphthalene

Standard CAS: 131074-55-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131074-55-0
Multi CAS
No
Molecular Formula
C13H11NS
Molecular Weight
213.300000
Exact Mass
213.061221
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)N=C=S
InChI
InChI=1S/C13H11NS/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m0/s1
InChIKey
PGJWLIIUEIYCSF-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.39
TPSA
12.36

LogP / Solubility

WLOGP
4
MLOGP
3.52
XLogP3
5.1
Consensus LogP
4.21
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18

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
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501

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