3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride

C9H13Cl2NS — CID 13018772

IUPAC3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyCTCXMKLCGBRTJM-UHFFFAOYSA-N
MW238.18 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride

3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 13018772) has the molecular formula C9H13Cl2NS and a molecular weight of 238.18 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride
PubChem CID13018772
Molecular FormulaC9H13Cl2NS
Molecular Weight238.18 g/mol
Exact Mass237.01
IUPAC Name3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyCTCXMKLCGBRTJM-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 53.20
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

1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
1-amino-5-(4-chlorophenyl)sulfanyl-2-methylpentan-2-ol
CID 64813219
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
(2S)-2-amino-4-(4-chlorophenyl)sulfanylbutan-1-ol;hydrochloride
CID 70048695
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
5-phenylsulfanylpentan-1-amine
CID 15227684
3-[4-(2,5-dimethylphenyl)phenyl]sulfanylpropan-1-amine
CID 39371168
1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene
CID 70956853
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride (CID 13018772) is 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride is Cl.NCCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is CTCXMKLCGBRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H.
What are the key properties of 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride?
3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 238.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 13018772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).