4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine

C12H18ClNS — CID 114792499

IUPAC4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
SMILESCC(N)CC(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-9(14)7-10(2)15-8-11-3-5-12(13)6-4-11/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyPNBISCRVAVDVDB-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.70
Rot. Bonds5

About 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine

4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine (PubChem CID 114792499) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
PubChem CID114792499
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
SMILESCC(N)CC(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-9(14)7-10(2)15-8-11-3-5-12(13)6-4-11/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyPNBISCRVAVDVDB-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
1-(4-chlorophenyl)propan-2-amine
CID 3127
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)propan-1-amine
CID 107525525
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
(2R)-N-carbamoyl-2-[(4-chlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 8580236
ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
CID 114791838
3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol
CID 66139267
4-(4-chlorophenyl)-3-fluorobutan-2-amine
CID 105454010
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 50986534

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine (CID 114792499) is 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine is CC(N)CC(C)SCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The InChIKey is PNBISCRVAVDVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9(14)7-10(2)15-8-11-3-5-12(13)6-4-11/h3-6,9-10H,7-8,14H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine is sourced from PubChem (CID 114792499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).