1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine

C16H20ClNS2 — CID 103288364

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(SCc1ccccc1Cl)c1ccc(C)s1
InChIInChI=1S/C16H20ClNS2/c1-3-14(18)16(15-9-8-11(2)20-15)19-10-12-6-4-5-7-13(12)17/h4-9,14,16H,3,10,18H2,1-2H3
InChIKeyDJCBYUYIHXLXAY-UHFFFAOYSA-N
MW325.93 g/mol
LogP5.42
Rot. Bonds6

About 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine

1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine (PubChem CID 103288364) has the molecular formula C16H20ClNS2 and a molecular weight of 325.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
PubChem CID103288364
Molecular FormulaC16H20ClNS2
Molecular Weight325.93 g/mol
Exact Mass325.07
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(SCc1ccccc1Cl)c1ccc(C)s1
InChIInChI=1S/C16H20ClNS2/c1-3-14(18)16(15-9-8-11(2)20-15)19-10-12-6-4-5-7-13(12)17/h4-9,14,16H,3,10,18H2,1-2H3
InChIKeyDJCBYUYIHXLXAY-UHFFFAOYSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)sulfanyl-1-(5-methylthiophen-2-yl)butan-2-amine
CID 63536892
1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
CID 103288430
1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537086
(2-chlorophenyl)-(5-methylthiophen-2-yl)methanamine
CID 43198024
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 63537269
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088
3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol
CID 79682275
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
CID 103288540
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
2-[(2-chlorophenyl)methylsulfanyl]-1-(2-methylphenyl)ethanamine
CID 103290995
2-[(2-chlorophenyl)methylsulfanyl]-N-ethylpentan-3-amine
CID 103291071

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine (CID 103288364) is 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine is CCC(N)C(SCc1ccccc1Cl)c1ccc(C)s1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The InChIKey is DJCBYUYIHXLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS2/c1-3-14(18)16(15-9-8-11(2)20-15)19-10-12-6-4-5-7-13(12)17/h4-9,14,16H,3,10,18H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine has a molecular weight of 325.93 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 103288364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).