(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol

C15H20F3NOS — CID 827345

IUPAC(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol
SMILESCN(C)C[C@@H]1CSCC[C@@]1(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c1-19(2)9-13-10-21-8-7-14(13,20)11-3-5-12(6-4-11)15(16,17)18/h3-6,13,20H,7-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyADSAQTUAGOVXJN-ZIAGYGMSSA-N
MW319.39 g/mol
LogP3.21
Rot. Bonds3

About (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol

(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol (PubChem CID 827345) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol
PubChem CID827345
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol
SMILESCN(C)C[C@@H]1CSCC[C@@]1(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c1-19(2)9-13-10-21-8-7-14(13,20)11-3-5-12(6-4-11)15(16,17)18/h3-6,13,20H,7-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyADSAQTUAGOVXJN-ZIAGYGMSSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(trifluoromethyl)phenyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 105365916
2-methyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 62789048
4-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 69328287
trans-(1S,2R)-2-[(dimethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 58954868
2-[(dimethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 68673933
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
CID 79952289
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105803
4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
CID 79955355
5-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 66052213
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
(3S,5R)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 59131053
1-(4-methylthiomorpholin-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 103595739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol?
The IUPAC name of (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol (CID 827345) is (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol.
What is the SMILES notation for (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol?
The canonical SMILES for (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol is CN(C)C[C@@H]1CSCC[C@@]1(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol?
The InChIKey is ADSAQTUAGOVXJN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-19(2)9-13-10-21-8-7-14(13,20)11-3-5-12(6-4-11)15(16,17)18/h3-6,13,20H,7-10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol?
(3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol has a molecular weight of 319.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol is sourced from PubChem (CID 827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).