2-(Benzylsulfanyl)ethan-1-amine

C9H13NS — CID 31198

IUPAC2-benzylsulfanylethanamine
SMILESC1=CC=C(C=C1)CSCCN
InChIInChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKeyPNCWHIAZZSDHPU-UHFFFAOYSA-N
MW167.27 g/mol
LogP1.40
Rot. Bonds4

About 2-(Benzylsulfanyl)ethan-1-amine

2-(Benzylsulfanyl)ethan-1-amine (PubChem CID 31198) has the molecular formula C9H13NS and a molecular weight of 167.27 g/mol. Its IUPAC name is 2-benzylsulfanylethanamine.

Molecular Properties

Compound Name2-(Benzylsulfanyl)ethan-1-amine
PubChem CID31198
Molecular FormulaC9H13NS
Molecular Weight167.27 g/mol
Exact Mass167.08
IUPAC Name2-benzylsulfanylethanamine
SMILESC1=CC=C(C=C1)CSCCN
InChIInChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKeyPNCWHIAZZSDHPU-UHFFFAOYSA-N
XLogP1.40
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity89

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzyl Thiocyanate
CID 18170
Phenyl-2-aminoethyl sulfide
CID 37013
2-Phenylthiomorpholine
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2-[(2-Chlorobenzyl)thio]ethanamine
CID 234909
S-Tritylcysteamine
CID 262764
(S)-2-Amino-3-phenyl-propane-1-thiol
CID 44284634
(S)-2-Amino-4-phenyl-butane-1-thiol
CID 44284635
2-Amino-3-phenylpropane-1-thiol
CID 15159715
Acetamide, 2-(benzylthio)-
CID 95209
2-Methyl-2-(benzylthio)propylamine
CID 423583
2-(Benzhydrylthio)ethanamine
CID 279413
N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817

Frequently Asked Questions

What is the IUPAC name of 2-(Benzylsulfanyl)ethan-1-amine?
The IUPAC name of 2-(Benzylsulfanyl)ethan-1-amine (CID 31198) is 2-benzylsulfanylethanamine.
What is the SMILES notation for 2-(Benzylsulfanyl)ethan-1-amine?
The canonical SMILES for 2-(Benzylsulfanyl)ethan-1-amine is C1=CC=C(C=C1)CSCCN.
What is the InChIKey of 2-(Benzylsulfanyl)ethan-1-amine?
The InChIKey is PNCWHIAZZSDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2.
What are the key properties of 2-(Benzylsulfanyl)ethan-1-amine?
2-(Benzylsulfanyl)ethan-1-amine has a molecular weight of 167.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Benzylsulfanyl)ethan-1-amine is sourced from PubChem (CID 31198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).