(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol

C14H20ClNOS — CID 827341

IUPAC(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
SMILESCN(C)C[C@@H]1CSCC[C@]1(O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-16(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(15)8-11/h3-5,8,12,17H,6-7,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyQKNJHOKHYFXNOT-OCCSQVGLSA-N
MW285.84 g/mol
LogP2.84
Rot. Bonds3

About (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol

(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol (PubChem CID 827341) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
PubChem CID827341
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
SMILESCN(C)C[C@@H]1CSCC[C@]1(O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-16(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(15)8-11/h3-5,8,12,17H,6-7,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyQKNJHOKHYFXNOT-OCCSQVGLSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
CID 827331
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105696
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 162677393
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153277604
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
2-[(dimethylamino)methyl]-1-(3-nitrosophenyl)cyclohexan-1-ol
CID 138487256
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol?
The IUPAC name of (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol (CID 827341) is (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol.
What is the SMILES notation for (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol?
The canonical SMILES for (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol is CN(C)C[C@@H]1CSCC[C@]1(O)c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol?
The InChIKey is QKNJHOKHYFXNOT-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-16(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(15)8-11/h3-5,8,12,17H,6-7,9-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol?
(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol has a molecular weight of 285.84 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol is sourced from PubChem (CID 827341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).