2-(1-aminopropyl)benzenethiol

C9H13NS — CID 22286714

IUPAC2-(1-aminopropyl)benzenethiol
SMILESCCC(N)c1ccccc1S
InChIInChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3
InChIKeyLVVSSFGNNLMCDX-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.39
Rot. Bonds2

About 2-(1-aminopropyl)benzenethiol

2-(1-aminopropyl)benzenethiol (PubChem CID 22286714) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-(1-aminopropyl)benzenethiol.

Molecular Properties

Compound Name2-(1-aminopropyl)benzenethiol
PubChem CID22286714
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-(1-aminopropyl)benzenethiol
SMILESCCC(N)c1ccccc1S
InChIInChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3
InChIKeyLVVSSFGNNLMCDX-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminopropyl]benzenethiol
CID 55292723
1-(2-fluorophenyl)propan-1-amine
CID 18439474
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
1-(2-sulfanylphenyl)propan-1-ol
CID 173402717
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
2-(1-aminopropyl)-N,N-dimethylaniline
CID 112704132
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
1-(2-ethenylphenyl)propan-1-amine
CID 55283392
2-(1-aminopropyl)-N-ethyl-N-methylaniline
CID 23460228
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
1-(2-iodo-3-methylphenyl)propan-1-amine
CID 103846034

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)benzenethiol?
The IUPAC name of 2-(1-aminopropyl)benzenethiol (CID 22286714) is 2-(1-aminopropyl)benzenethiol.
What is the SMILES notation for 2-(1-aminopropyl)benzenethiol?
The canonical SMILES for 2-(1-aminopropyl)benzenethiol is CCC(N)c1ccccc1S.
What is the InChIKey of 2-(1-aminopropyl)benzenethiol?
The InChIKey is LVVSSFGNNLMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3.
What are the key properties of 2-(1-aminopropyl)benzenethiol?
2-(1-aminopropyl)benzenethiol has a molecular weight of 167.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)benzenethiol is sourced from PubChem (CID 22286714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).