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

C14H21NOS — CID 827329

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
SMILESCN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C14H21NOS/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/t13-,14+/m0/s1
InChIKeyHZTKLYGFXYAAIP-UONOGXRCSA-N
MW251.39 g/mol
LogP2.19
Rot. Bonds3

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

(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol (PubChem CID 827329) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
PubChem CID827329
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
SMILESCN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1
InChIInChI=1S/C14H21NOS/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/t13-,14+/m0/s1
InChIKeyHZTKLYGFXYAAIP-UONOGXRCSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol (CID 827329) is (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol is CN(C)C[C@H]1CSCC[C@@]1(O)c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The InChIKey is HZTKLYGFXYAAIP-UONOGXRCSA-N. The full InChI is InChI=1S/C14H21NOS/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/t13-,14+/m0/s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol has a molecular weight of 251.39 g/mol, XLogP of 2.19, 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 is sourced from PubChem (CID 827329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).