(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine

C17H18ClNS — CID 171234728

IUPAC(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine
SMILESN[C@H](c1ccccc1Sc1ccc(Cl)cc1)C1CCC1
InChIInChI=1S/C17H18ClNS/c18-13-8-10-14(11-9-13)20-16-7-2-1-6-15(16)17(19)12-4-3-5-12/h1-2,6-12,17H,3-5,19H2/t17-/m0/s1
InChIKeyDMTPOMRVJAFOMT-KRWDZBQOSA-N
MW303.86 g/mol
LogP5.29
Rot. Bonds4

About (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine

(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine (PubChem CID 171234728) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine.

Molecular Properties

Compound Name(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine
PubChem CID171234728
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC Name(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine
SMILESN[C@H](c1ccccc1Sc1ccc(Cl)cc1)C1CCC1
InChIInChI=1S/C17H18ClNS/c18-13-8-10-14(11-9-13)20-16-7-2-1-6-15(16)17(19)12-4-3-5-12/h1-2,6-12,17H,3-5,19H2/t17-/m0/s1
InChIKeyDMTPOMRVJAFOMT-KRWDZBQOSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclopropylmethanamine
CID 171215096
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]propane-1,3-diamine;hydrochloride
CID 171234701
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]ethane-1,2-diamine;hydrochloride
CID 171215065
(S)-cyclobutyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine
CID 171231404
(R)-(2-chlorophenyl)-cyclopentylmethanamine
CID 91256846
(R)-cyclobutyl-(2,5-dichlorophenyl)methanamine
CID 130055186
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
CID 171260206
(R)-(2-chloro-3-pyridinyl)-cyclobutylmethanamine
CID 131061254
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074
(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661

Frequently Asked Questions

What is the IUPAC name of (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine?
The IUPAC name of (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine (CID 171234728) is (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine.
What is the SMILES notation for (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine?
The canonical SMILES for (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine is N[C@H](c1ccccc1Sc1ccc(Cl)cc1)C1CCC1.
What is the InChIKey of (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine?
The InChIKey is DMTPOMRVJAFOMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClNS/c18-13-8-10-14(11-9-13)20-16-7-2-1-6-15(16)17(19)12-4-3-5-12/h1-2,6-12,17H,3-5,19H2/t17-/m0/s1.
What are the key properties of (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine?
(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine has a molecular weight of 303.86 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine is sourced from PubChem (CID 171234728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).