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

C14H21NOS — CID 827331

IUPAC(3R,4R)-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-KBPBESRZSA-N
MW251.39 g/mol
LogP2.19
Rot. Bonds3

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

(3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol (PubChem CID 827331) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
PubChem CID827331
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(3R,4R)-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-KBPBESRZSA-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

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Related Compounds

(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
CID 827341
(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol
CID 827345
2-[(dimethylamino)methyl]-4-[(4-methylphenyl)methyl]-1-phenylcyclohexan-1-ol
CID 140978350
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
3-ethyl-1-methyl-4-phenylpiperidin-4-ol
CID 2838203
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 162677393
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carbonyl chloride
CID 13208107
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165
3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
CID 124603005
2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-(2-phenylethyl)cyclohexan-1-ol
CID 10270341
3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)-1-(1-phenylbutyl)piperidin-4-ol
CID 141444117

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The IUPAC name of (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol (CID 827331) is (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol.
What is the SMILES notation for (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The canonical SMILES for (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol is CN(C)C[C@H]1CSCC[C@]1(O)c1ccccc1.
What is the InChIKey of (3R,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
The InChIKey is HZTKLYGFXYAAIP-KBPBESRZSA-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,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol?
(3R,4R)-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,4R)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol is sourced from PubChem (CID 827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).