(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol

C12H15FOS — CID 125427250

IUPAC(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol
SMILESC[C@@H]1CC[C@](O)(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyZBLSOKLBFJZCCW-BXKDBHETSA-N
MW226.32 g/mol
LogP2.93
Rot. Bonds1

About (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol

(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol (PubChem CID 125427250) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol.

Molecular Properties

Compound Name(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol
PubChem CID125427250
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol
SMILESC[C@@H]1CC[C@](O)(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyZBLSOKLBFJZCCW-BXKDBHETSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-6-methylthian-3-ol
CID 131251161
1,4-bis(4-fluorophenyl)cyclohexane-1,4-diol
CID 10709619
6-methyl-3-(2-methylphenyl)thian-3-ol
CID 131251159
(3R,6R)-3-(2-bromophenyl)-6-methylthian-3-ol
CID 125427015
3-(4-fluorophenyl)thian-3-ol
CID 83689164
1-(4-fluorophenyl)-4-(3-methylpyrrolidin-1-yl)cyclohexan-1-ol
CID 20668518
cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol
CID 101158460
(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 15331545
cis-(1R,3R)-3-(4-fluorophenyl)-3-hydroxycyclopentane-1-carboxylic acid
CID 99996064
5-methyl-3-(4-propan-2-ylphenyl)thiolan-3-ol
CID 79949213
1-tert-butyl-4-(4-fluorophenyl)piperidin-4-ol
CID 58721778
1-(4-chloro-3-fluorophenyl)-4-methylcyclohexan-1-ol
CID 143626038

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol?
The IUPAC name of (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol (CID 125427250) is (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol.
What is the SMILES notation for (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol?
The canonical SMILES for (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol is C[C@@H]1CC[C@](O)(c2ccc(F)cc2)CS1.
What is the InChIKey of (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol?
The InChIKey is ZBLSOKLBFJZCCW-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol?
(3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol has a molecular weight of 226.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(4-fluorophenyl)-6-methylthian-3-ol is sourced from PubChem (CID 125427250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).