5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine

C12H18ClNS — CID 114792656

IUPAC5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
SMILESCC(N)CCCSCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-10(14)3-2-8-15-9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyYDLYMZSUQRKFDQ-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.70
Rot. Bonds6

About 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine

5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine (PubChem CID 114792656) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
PubChem CID114792656
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
SMILESCC(N)CCCSCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-10(14)3-2-8-15-9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyYDLYMZSUQRKFDQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
CID 114790074
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
CID 114792583
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792499
4-[(3-bromo-4-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66232791
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine (CID 114792656) is 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine is CC(N)CCCSCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
The InChIKey is YDLYMZSUQRKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-10(14)3-2-8-15-9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine?
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine is sourced from PubChem (CID 114792656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).