3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine

C14H22ClNS — CID 103291090

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)SCc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-4-9-16-11(2)12(3)17-10-13-7-5-6-8-14(13)15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyMBFFWUFIKSQWJO-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.35
Rot. Bonds7

About 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine

3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine (PubChem CID 103291090) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
PubChem CID103291090
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)SCc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-4-9-16-11(2)12(3)17-10-13-7-5-6-8-14(13)15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyMBFFWUFIKSQWJO-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-ethylpentan-3-amine
CID 103291071
3-[(2-chlorophenyl)methyl]-N-propylpentan-2-amine
CID 54897030
N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
CID 103291043
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
1-(2-chlorophenyl)-3-methyl-N-propylpentan-2-amine
CID 63526507
2-[(2-chlorophenyl)methylsulfinyl]-N-propylpentan-3-amine
CID 103290329
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
CID 103288480
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
1-(2-chlorophenyl)-3,3-dimethyl-N-propylpentan-2-amine
CID 63529109
1-(2-chlorophenyl)-N,3-dipropylhexan-2-amine
CID 82986931
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)propan-1-amine
CID 103289869
N-[2-(2-chlorophenyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 43495095

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine (CID 103291090) is 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine is CCCNC(C)C(C)SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine?
The InChIKey is MBFFWUFIKSQWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-4-9-16-11(2)12(3)17-10-13-7-5-6-8-14(13)15/h5-8,11-12,16H,4,9-10H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine?
3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine has a molecular weight of 271.86 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 103291090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).