(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol

C13H17ClO2S — CID 114283113

IUPAC(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol
SMILESCOc1cc(C(O)C2CCCSC2)ccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-16-12-7-9(4-5-11(12)14)13(15)10-3-2-6-17-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3
InChIKeyAZUAMLBIUAJAPQ-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.53
Rot. Bonds3

About (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol

(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol (PubChem CID 114283113) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol
PubChem CID114283113
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol
SMILESCOc1cc(C(O)C2CCCSC2)ccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-16-12-7-9(4-5-11(12)14)13(15)10-3-2-6-17-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3
InChIKeyAZUAMLBIUAJAPQ-UHFFFAOYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
CID 105111122
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
[(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methyl]hydrazine
CID 105320870
(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 79697209
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
(3-chloro-4-methoxyphenyl)-(3-methylcyclohexyl)methanol
CID 65026372
1-(4-chloro-3-methoxyphenyl)-1-cyclooctyl-N-methylmethanamine
CID 80604128
[4-(aminomethyl)phenyl]-(thian-3-yl)methanol
CID 115042232
(3-chloro-4,5-dimethoxyphenyl)-cyclopentylmethanol
CID 54878443

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol (CID 114283113) is (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol is COc1cc(C(O)C2CCCSC2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol?
The InChIKey is AZUAMLBIUAJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-16-12-7-9(4-5-11(12)14)13(15)10-3-2-6-17-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol?
(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol has a molecular weight of 272.80 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol is sourced from PubChem (CID 114283113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).