3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol

C11H15ClOS — CID 83928473

IUPAC3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
SMILESCOc1ccc(CC(C)CS)cc1Cl
InChIInChI=1S/C11H15ClOS/c1-8(7-14)5-9-3-4-11(13-2)10(12)6-9/h3-4,6,8,14H,5,7H2,1-2H3
InChIKeyYTMSWWFDDMJBHE-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol

3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol (PubChem CID 83928473) has the molecular formula C11H15ClOS and a molecular weight of 230.76 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
PubChem CID83928473
Molecular FormulaC11H15ClOS
Molecular Weight230.76 g/mol
Exact Mass230.05
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
SMILESCOc1ccc(CC(C)CS)cc1Cl
InChIInChI=1S/C11H15ClOS/c1-8(7-14)5-9-3-4-11(13-2)10(12)6-9/h3-4,6,8,14H,5,7H2,1-2H3
InChIKeyYTMSWWFDDMJBHE-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.46
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

3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
CID 83935189
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol
CID 83938199
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol (CID 83928473) is 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol is COc1ccc(CC(C)CS)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol?
The InChIKey is YTMSWWFDDMJBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClOS/c1-8(7-14)5-9-3-4-11(13-2)10(12)6-9/h3-4,6,8,14H,5,7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol?
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol has a molecular weight of 230.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83928473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).