3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol

C13H17ClO2S — CID 79952066

IUPAC3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol
SMILESCOc1ccc(Cl)cc1C1(O)CCCSC1C
InChIInChI=1S/C13H17ClO2S/c1-9-13(15,6-3-7-17-9)11-8-10(14)4-5-12(11)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyJWLPWASCNZMFFY-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.45
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol

3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol (PubChem CID 79952066) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol
PubChem CID79952066
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol
SMILESCOc1ccc(Cl)cc1C1(O)CCCSC1C
InChIInChI=1S/C13H17ClO2S/c1-9-13(15,6-3-7-17-9)11-8-10(14)4-5-12(11)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyJWLPWASCNZMFFY-UHFFFAOYSA-N
XLogP3.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(5-chloro-2-methoxyphenyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 62788709
1-(5-chloro-2-methoxyphenyl)cyclobutan-1-amine
CID 43146587
3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
CID 79952551
[1-(5-chloro-2-methoxyphenyl)-2-methylcyclopropyl]methanol
CID 116842455
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
CID 79951679
1-(2,5-dimethoxyphenyl)-2-methylcyclopentan-1-ol
CID 65049668
2-methyl-3-naphthalen-1-ylthian-3-ol
CID 79951974
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
2-(5-chloro-2-methoxyphenyl)spiro[3.4]octan-2-amine
CID 65002776
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83692070
2-(5-chloro-2-methoxyphenyl)-2-methyl-1,3-dioxolane
CID 82128354
1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154299

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol (CID 79952066) is 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol is COc1ccc(Cl)cc1C1(O)CCCSC1C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol?
The InChIKey is JWLPWASCNZMFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-9-13(15,6-3-7-17-9)11-8-10(14)4-5-12(11)16-2/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol?
3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol has a molecular weight of 272.80 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-methylthian-3-ol is sourced from PubChem (CID 79952066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).