(4-methoxyphenyl)-(thian-2-yl)methanol

C13H18O2S — CID 80622350

IUPAC(4-methoxyphenyl)-(thian-2-yl)methanol
SMILESCOc1ccc(C(O)C2CCCCS2)cc1
InChIInChI=1S/C13H18O2S/c1-15-11-7-5-10(6-8-11)13(14)12-4-2-3-9-16-12/h5-8,12-14H,2-4,9H2,1H3
InChIKeyHYXTUQBMUXXHKU-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.01
Rot. Bonds3

About (4-methoxyphenyl)-(thian-2-yl)methanol

(4-methoxyphenyl)-(thian-2-yl)methanol (PubChem CID 80622350) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (4-methoxyphenyl)-(thian-2-yl)methanol.

Molecular Properties

Compound Name(4-methoxyphenyl)-(thian-2-yl)methanol
PubChem CID80622350
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(4-methoxyphenyl)-(thian-2-yl)methanol
SMILESCOc1ccc(C(O)C2CCCCS2)cc1
InChIInChI=1S/C13H18O2S/c1-15-11-7-5-10(6-8-11)13(14)12-4-2-3-9-16-12/h5-8,12-14H,2-4,9H2,1H3
InChIKeyHYXTUQBMUXXHKU-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propan-2-yloxyphenyl)-(thiolan-2-yl)methanol
CID 80621973
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanol
CID 80622075
[(4-methoxyphenyl)-(thiolan-2-yl)methyl]hydrazine
CID 105255443
(2-methylquinolin-6-yl)-(thian-2-yl)methanol
CID 81220603
(4-methoxyphenyl)-(2-methylcyclopentyl)methanol
CID 107181512
(4-methoxyphenyl)-[2-(methylamino)cyclohexyl]methanol
CID 117066669
ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxyphenyl)ethanol;hydrochloride
CID 171160552
2-cyclohexyl-2-methoxy-1-(4-methoxyphenyl)ethanol
CID 116756367
3-(4-methoxyphenyl)-N-methyl-1-(thiolan-2-yl)propan-1-amine
CID 80621656
(S)-[(1R,3R)-1,3-dioxo-1,3-dithiolan-2-yl]-(4-methoxyphenyl)methanol
CID 10754804
(4-methoxyphenyl)-(2-nitrocyclohexyl)methanol
CID 586341

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(thian-2-yl)methanol?
The IUPAC name of (4-methoxyphenyl)-(thian-2-yl)methanol (CID 80622350) is (4-methoxyphenyl)-(thian-2-yl)methanol.
What is the SMILES notation for (4-methoxyphenyl)-(thian-2-yl)methanol?
The canonical SMILES for (4-methoxyphenyl)-(thian-2-yl)methanol is COc1ccc(C(O)C2CCCCS2)cc1.
What is the InChIKey of (4-methoxyphenyl)-(thian-2-yl)methanol?
The InChIKey is HYXTUQBMUXXHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-15-11-7-5-10(6-8-11)13(14)12-4-2-3-9-16-12/h5-8,12-14H,2-4,9H2,1H3.
What are the key properties of (4-methoxyphenyl)-(thian-2-yl)methanol?
(4-methoxyphenyl)-(thian-2-yl)methanol has a molecular weight of 238.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(thian-2-yl)methanol is sourced from PubChem (CID 80622350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).