1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine

C17H20ClNS — CID 114865854

IUPAC1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H20ClNS/c1-2-16(19)10-14-8-9-15(18)11-17(14)20-12-13-6-4-3-5-7-13/h3-9,11,16H,2,10,12,19H2,1H3
InChIKeyFNXGYPXIDHGQOB-UHFFFAOYSA-N
MW305.87 g/mol
LogP4.91
Rot. Bonds6

About 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine

1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine (PubChem CID 114865854) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
PubChem CID114865854
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H20ClNS/c1-2-16(19)10-14-8-9-15(18)11-17(14)20-12-13-6-4-3-5-7-13/h3-9,11,16H,2,10,12,19H2,1H3
InChIKeyFNXGYPXIDHGQOB-UHFFFAOYSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
1-[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]butan-2-amine
CID 107762391
2-(2-aminobutyl)-5-chloro-N-ethyl-N-phenylaniline
CID 114860397
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 114863931
1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
CID 114866131
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[4-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]propan-2-amine
CID 114866129

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine?
The IUPAC name of 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine (CID 114865854) is 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine.
What is the SMILES notation for 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine?
The canonical SMILES for 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine is CCC(N)Cc1ccc(Cl)cc1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine?
The InChIKey is FNXGYPXIDHGQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-2-16(19)10-14-8-9-15(18)11-17(14)20-12-13-6-4-3-5-7-13/h3-9,11,16H,2,10,12,19H2,1H3.
What are the key properties of 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine?
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine has a molecular weight of 305.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine is sourced from PubChem (CID 114865854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).