(3S)-3-(2-methoxyphenyl)thian-3-ol

C12H16O2S — CID 124510302

IUPAC(3S)-3-(2-methoxyphenyl)thian-3-ol
SMILESCOc1ccccc1[C@@]1(O)CCCSC1
InChIInChI=1S/C12H16O2S/c1-14-11-6-3-2-5-10(11)12(13)7-4-8-15-9-12/h2-3,5-6,13H,4,7-9H2,1H3/t12-/m1/s1
InChIKeyNAYPORNQOHCVIO-GFCCVEGCSA-N
MW224.33 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-(2-methoxyphenyl)thian-3-ol

(3S)-3-(2-methoxyphenyl)thian-3-ol (PubChem CID 124510302) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is (3S)-3-(2-methoxyphenyl)thian-3-ol.

Molecular Properties

Compound Name(3S)-3-(2-methoxyphenyl)thian-3-ol
PubChem CID124510302
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(3S)-3-(2-methoxyphenyl)thian-3-ol
SMILESCOc1ccccc1[C@@]1(O)CCCSC1
InChIInChI=1S/C12H16O2S/c1-14-11-6-3-2-5-10(11)12(13)7-4-8-15-9-12/h2-3,5-6,13H,4,7-9H2,1H3/t12-/m1/s1
InChIKeyNAYPORNQOHCVIO-GFCCVEGCSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)thian-3-ol
CID 83688255
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466
(3S)-3-(2-bromophenyl)thian-3-ol
CID 125041514
1-[2-(3-hydroxythian-3-yl)phenyl]ethanone
CID 105498127
3-(4-methoxyphenyl)thian-3-ol
CID 83691900
(3R)-3-phenylthian-3-ol
CID 124510207
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
3-(2-methoxyphenyl)-2-methylthiolan-3-ol
CID 83823248
1-(2-methoxyphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 65090264
1-(2-amino-3-methoxyphenyl)cyclopentan-1-ol
CID 117104185
2-methoxy-1-(2-methoxyphenyl)cyclohexan-1-ol
CID 106873696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyphenyl)thian-3-ol?
The IUPAC name of (3S)-3-(2-methoxyphenyl)thian-3-ol (CID 124510302) is (3S)-3-(2-methoxyphenyl)thian-3-ol.
What is the SMILES notation for (3S)-3-(2-methoxyphenyl)thian-3-ol?
The canonical SMILES for (3S)-3-(2-methoxyphenyl)thian-3-ol is COc1ccccc1[C@@]1(O)CCCSC1.
What is the InChIKey of (3S)-3-(2-methoxyphenyl)thian-3-ol?
The InChIKey is NAYPORNQOHCVIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O2S/c1-14-11-6-3-2-5-10(11)12(13)7-4-8-15-9-12/h2-3,5-6,13H,4,7-9H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-3-(2-methoxyphenyl)thian-3-ol?
(3S)-3-(2-methoxyphenyl)thian-3-ol has a molecular weight of 224.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyphenyl)thian-3-ol is sourced from PubChem (CID 124510302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).