3-(4-methoxyphenyl)thian-3-ol

C12H16O2S — CID 83691900

IUPAC3-(4-methoxyphenyl)thian-3-ol
SMILESCOc1ccc(C2(O)CCCSC2)cc1
InChIInChI=1S/C12H16O2S/c1-14-11-5-3-10(4-6-11)12(13)7-2-8-15-9-12/h3-6,13H,2,7-9H2,1H3
InChIKeyBORPPFRBEMHVMS-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.41
Rot. Bonds2

About 3-(4-methoxyphenyl)thian-3-ol

3-(4-methoxyphenyl)thian-3-ol (PubChem CID 83691900) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)thian-3-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)thian-3-ol
PubChem CID83691900
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name3-(4-methoxyphenyl)thian-3-ol
SMILESCOc1ccc(C2(O)CCCSC2)cc1
InChIInChI=1S/C12H16O2S/c1-14-11-5-3-10(4-6-11)12(13)7-2-8-15-9-12/h3-6,13H,2,7-9H2,1H3
InChIKeyBORPPFRBEMHVMS-UHFFFAOYSA-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-(4-fluorophenyl)thian-3-ol
CID 83689164
(3R)-3-phenylthian-3-ol
CID 124510207
[3-(4-methoxyphenyl)thian-3-yl]methanamine
CID 83824518
3-(3-methylphenyl)thian-3-ol
CID 83688253
(3S)-3-(4-bromo-3-methylphenyl)thian-3-ol
CID 125427117
(3S)-3-(2-methoxyphenyl)thian-3-ol
CID 124510302
8-(4-methoxyphenyl)spiro[4.5]decan-8-ol
CID 114819307
4-(4-methoxyphenyl)oxepan-4-ol
CID 65079083
(3R)-3-hydroxy-3-(4-methoxyphenyl)cyclohexan-1-one
CID 102232708
1-(4-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794519
3-(4-methoxy-2-methylphenyl)thiolan-3-ol
CID 79950374
ethyl formate;1-(4-methoxyphenyl)cyclobutan-1-ol
CID 174816439

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)thian-3-ol?
The IUPAC name of 3-(4-methoxyphenyl)thian-3-ol (CID 83691900) is 3-(4-methoxyphenyl)thian-3-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)thian-3-ol?
The canonical SMILES for 3-(4-methoxyphenyl)thian-3-ol is COc1ccc(C2(O)CCCSC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)thian-3-ol?
The InChIKey is BORPPFRBEMHVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-14-11-5-3-10(4-6-11)12(13)7-2-8-15-9-12/h3-6,13H,2,7-9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)thian-3-ol?
3-(4-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 3-(4-methoxyphenyl)thian-3-ol is sourced from PubChem (CID 83691900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).