3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol

C12H17ClOS — CID 83933217

IUPAC3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
SMILESCCOc1ccc(Cl)cc1CC(C)CS
InChIInChI=1S/C12H17ClOS/c1-3-14-12-5-4-11(13)7-10(12)6-9(2)8-15/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyKPWWKTRZIHLBKC-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.85
Rot. Bonds5

About 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol

3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol (PubChem CID 83933217) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
PubChem CID83933217
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
SMILESCCOc1ccc(Cl)cc1CC(C)CS
InChIInChI=1S/C12H17ClOS/c1-3-14-12-5-4-11(13)7-10(12)6-9(2)8-15/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyKPWWKTRZIHLBKC-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.85
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-(5-chloro-2,4-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943394
3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943689
3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide
CID 83933269
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
CID 83935189
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
1-[5-chloro-2-(2-methylbutoxy)phenyl]propan-2-amine
CID 62105520
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
5-chloro-2-ethoxybenzenethiol
CID 91656523
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
2-[2-(2-aminopropyl)-4-chlorophenoxy]acetonitrile
CID 60907852
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene
CID 64719241

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol (CID 83933217) is 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol is CCOc1ccc(Cl)cc1CC(C)CS.
What is the InChIKey of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol?
The InChIKey is KPWWKTRZIHLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-14-12-5-4-11(13)7-10(12)6-9(2)8-15/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol?
3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol has a molecular weight of 244.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83933217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).