2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol

C11H15ClOS — CID 116866596

IUPAC2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
SMILESCOc1c(C)cc(Cl)cc1C(C)(C)S
InChIInChI=1S/C11H15ClOS/c1-7-5-8(12)6-9(10(7)13-4)11(2,3)14/h5-6,14H,1-4H3
InChIKeyNSBZOBASUYHXLN-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.82
Rot. Bonds2

About 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol

2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol (PubChem CID 116866596) has the molecular formula C11H15ClOS and a molecular weight of 230.76 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
PubChem CID116866596
Molecular FormulaC11H15ClOS
Molecular Weight230.76 g/mol
Exact Mass230.05
IUPAC Name2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
SMILESCOc1c(C)cc(Cl)cc1C(C)(C)S
InChIInChI=1S/C11H15ClOS/c1-7-5-8(12)6-9(10(7)13-4)11(2,3)14/h5-6,14H,1-4H3
InChIKeyNSBZOBASUYHXLN-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.82
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

2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 82293509
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropan-1-ol
CID 82288338
5-chloro-1-[cyclopropyl(difluoro)methyl]-2-methoxy-3-methylbenzene
CID 116841694
2-(5-chloro-2-methoxyphenyl)propane-2-thiol
CID 116866548
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
CID 116939486
5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
CID 115262707
N'-(5-chloro-2-methoxy-3-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199813
2-(5-chloro-3-methoxy-2-methylphenyl)propan-2-amine
CID 117304795
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
2-(3,5-dichloro-2-methoxyphenyl)-N-methylpropan-2-amine
CID 82296172
N-[3-(5-chloro-2-methoxy-3-methylphenyl)propyl]-2-methylpropan-2-amine
CID 98033387

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol?
The IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol (CID 116866596) is 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol?
The canonical SMILES for 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol is COc1c(C)cc(Cl)cc1C(C)(C)S.
What is the InChIKey of 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol?
The InChIKey is NSBZOBASUYHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClOS/c1-7-5-8(12)6-9(10(7)13-4)11(2,3)14/h5-6,14H,1-4H3.
What are the key properties of 2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol?
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol has a molecular weight of 230.76 g/mol, XLogP of 3.82, 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-methoxy-3-methylphenyl)propane-2-thiol is sourced from PubChem (CID 116866596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).