(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride

C15H24ClNO2S — CID 3088842

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride
SMILESCOc1ccc([C@]2(O)CCSC[C@@H]2CN(C)C)cc1.Cl
InChIInChI=1S/C15H23NO2S.ClH/c1-16(2)10-13-11-19-9-8-15(13,17)12-4-6-14(18-3)7-5-12;/h4-7,13,17H,8-11H2,1-3H3;1H/t13-,15+;/m0./s1
InChIKeyXHSBYNDCVCGGQC-NQQJLSKUSA-N
MW317.88 g/mol
LogP2.62
Rot. Bonds4

About (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride

(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride (PubChem CID 3088842) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride
PubChem CID3088842
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride
SMILESCOc1ccc([C@]2(O)CCSC[C@@H]2CN(C)C)cc1.Cl
InChIInChI=1S/C15H23NO2S.ClH/c1-16(2)10-13-11-19-9-8-15(13,17)12-4-6-14(18-3)7-5-12;/h4-7,13,17H,8-11H2,1-3H3;1H/t13-,15+;/m0./s1
InChIKeyXHSBYNDCVCGGQC-NQQJLSKUSA-N
XLogP2.62
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride (CID 3088842) is (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride is COc1ccc([C@]2(O)CCSC[C@@H]2CN(C)C)cc1.Cl.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride?
The InChIKey is XHSBYNDCVCGGQC-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H23NO2S.ClH/c1-16(2)10-13-11-19-9-8-15(13,17)12-4-6-14(18-3)7-5-12;/h4-7,13,17H,8-11H2,1-3H3;1H/t13-,15+;/m0./s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride?
(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride has a molecular weight of 317.88 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol;hydrochloride is sourced from PubChem (CID 3088842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).