3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine

C11H16ClNS — CID 142935902

IUPAC3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(CSCCCN)cc1Cl
InChIInChI=1S/C11H16ClNS/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyHEHKGLUASFNWTE-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.23
Rot. Bonds5

About 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine

3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine (PubChem CID 142935902) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine
PubChem CID142935902
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(CSCCCN)cc1Cl
InChIInChI=1S/C11H16ClNS/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyHEHKGLUASFNWTE-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.23
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

3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371932
2-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181088
2-chloro-4-[(3-chloro-4-methylphenyl)methyl]-1-methylbenzene;ethane
CID 144609409
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
3-[(5-chloro-2-fluorophenyl)methylsulfanyl]propan-1-amine
CID 103046809
2-[4-(3-chloro-4-methylphenyl)phenyl]ethanamine
CID 110282226
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
4-(3-aminopropylsulfanylmethyl)benzamide
CID 66219578

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine (CID 142935902) is 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine is Cc1ccc(CSCCCN)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is HEHKGLUASFNWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-9-3-4-10(7-11(9)12)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine?
3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 142935902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).