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

C14H22ClNOS — CID 3088839

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride
SMILESCN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1.Cl
InChIInChI=1S/C14H21NOS.ClH/c1-15(2)10-13-11-17-9-8-14(13,16)12-6-4-3-5-7-12;/h3-7,13,16H,8-11H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyYJVJKMWQSWVVFZ-LMRHVHIWSA-N
MW287.86 g/mol
LogP2.61
Rot. Bonds3

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

(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride (PubChem CID 3088839) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride
PubChem CID3088839
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride
SMILESCN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1.Cl
InChIInChI=1S/C14H21NOS.ClH/c1-15(2)10-13-11-17-9-8-14(13,16)12-6-4-3-5-7-12;/h3-7,13,16H,8-11H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyYJVJKMWQSWVVFZ-LMRHVHIWSA-N
XLogP2.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride (CID 3088839) is (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride is CN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride?
The InChIKey is YJVJKMWQSWVVFZ-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H21NOS.ClH/c1-15(2)10-13-11-17-9-8-14(13,16)12-6-4-3-5-7-12;/h3-7,13,16H,8-11H2,1-2H3;1H/t13-,14+;/m0./s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride?
(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride has a molecular weight of 287.86 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol;hydrochloride is sourced from PubChem (CID 3088839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).