2-(5-chloro-2-methoxyphenyl)propane-2-thiol

C10H13ClOS — CID 116866548

IUPAC2-(5-chloro-2-methoxyphenyl)propane-2-thiol
SMILESCOc1ccc(Cl)cc1C(C)(C)S
InChIInChI=1S/C10H13ClOS/c1-10(2,13)8-6-7(11)4-5-9(8)12-3/h4-6,13H,1-3H3
InChIKeySBIHPKNPQCYCKW-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.51
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)propane-2-thiol

2-(5-chloro-2-methoxyphenyl)propane-2-thiol (PubChem CID 116866548) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)propane-2-thiol.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)propane-2-thiol
PubChem CID116866548
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name2-(5-chloro-2-methoxyphenyl)propane-2-thiol
SMILESCOc1ccc(Cl)cc1C(C)(C)S
InChIInChI=1S/C10H13ClOS/c1-10(2,13)8-6-7(11)4-5-9(8)12-3/h4-6,13H,1-3H3
InChIKeySBIHPKNPQCYCKW-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene
CID 82080893
(2R)-2-(5-chloro-2-methoxyphenyl)but-3-en-2-amine
CID 130684058
2-(5-chloro-2-methoxyphenyl)-2-fluoropropan-1-ol
CID 105426373
1-(5-chloro-2-methoxyphenyl)-1-(3,4-dimethylphenyl)ethanamine
CID 62790432
1-(5-chloro-2-methoxyphenyl)-1-(4-methylphenyl)ethanol
CID 62787429
1-(5-chloro-2-methoxyphenyl)-1-(2-fluorophenyl)ethanol
CID 62788121
1-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)ethanol
CID 62786766
2-(5-chloro-2-methoxyphenyl)-2-methylbutanoic acid
CID 83843382
4-(5-chloro-2-methoxyphenyl)heptan-4-amine
CID 54886842
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81022246
2-(5-chloro-2-methoxyphenyl)-N,2-dimethylpropanehydrazide
CID 116845891
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)propane-2-thiol?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)propane-2-thiol (CID 116866548) is 2-(5-chloro-2-methoxyphenyl)propane-2-thiol.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)propane-2-thiol?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)propane-2-thiol is COc1ccc(Cl)cc1C(C)(C)S.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)propane-2-thiol?
The InChIKey is SBIHPKNPQCYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-10(2,13)8-6-7(11)4-5-9(8)12-3/h4-6,13H,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)propane-2-thiol?
2-(5-chloro-2-methoxyphenyl)propane-2-thiol has a molecular weight of 216.73 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)propane-2-thiol is sourced from PubChem (CID 116866548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).