(5-chloro-2-methylsulfanylphenyl)methanediol

C8H9ClO2S — CID 90940010

IUPAC(5-chloro-2-methylsulfanylphenyl)methanediol
SMILESCSc1ccc(Cl)cc1C(O)O
InChIInChI=1S/C8H9ClO2S/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,8,10-11H,1H3
InChIKeyYJCPQQXEKWDZRZ-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.05
Rot. Bonds2

About (5-chloro-2-methylsulfanylphenyl)methanediol

(5-chloro-2-methylsulfanylphenyl)methanediol (PubChem CID 90940010) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylphenyl)methanediol.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylphenyl)methanediol
PubChem CID90940010
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name(5-chloro-2-methylsulfanylphenyl)methanediol
SMILESCSc1ccc(Cl)cc1C(O)O
InChIInChI=1S/C8H9ClO2S/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,8,10-11H,1H3
InChIKeyYJCPQQXEKWDZRZ-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
4-chloro-2-methylsulfanylphenol
CID 13199339
bis[4-chloro-2-(dihydroxymethyl)phenyl]methanone
CID 139604109
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
CID 82264910
5-chloro-N-methyl-2-methylsulfanylaniline
CID 82264896
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
2-(4-chloro-2-fluorophenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115839731
4-chloro-1-methyl-2-methylsulfanylbenzene;ethane
CID 177366808
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
(5-chloro-2-methylsulfanylphenyl)hydrazine;hydrochloride
CID 69183681
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylphenyl)methanediol?
The IUPAC name of (5-chloro-2-methylsulfanylphenyl)methanediol (CID 90940010) is (5-chloro-2-methylsulfanylphenyl)methanediol.
What is the SMILES notation for (5-chloro-2-methylsulfanylphenyl)methanediol?
The canonical SMILES for (5-chloro-2-methylsulfanylphenyl)methanediol is CSc1ccc(Cl)cc1C(O)O.
What is the InChIKey of (5-chloro-2-methylsulfanylphenyl)methanediol?
The InChIKey is YJCPQQXEKWDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,8,10-11H,1H3.
What are the key properties of (5-chloro-2-methylsulfanylphenyl)methanediol?
(5-chloro-2-methylsulfanylphenyl)methanediol has a molecular weight of 204.68 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylphenyl)methanediol is sourced from PubChem (CID 90940010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).