3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol

C14H21ClO2S — CID 83943689

IUPAC3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
SMILESCCOc1cc(Cl)c(CC(C)CS)cc1OCC
InChIInChI=1S/C14H21ClO2S/c1-4-16-13-7-11(6-10(3)9-18)12(15)8-14(13)17-5-2/h7-8,10,18H,4-6,9H2,1-3H3
InChIKeyHWPBXSIDNJJGOI-UHFFFAOYSA-N
MW288.84 g/mol
LogP4.25
Rot. Bonds7

About 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol

3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol (PubChem CID 83943689) has the molecular formula C14H21ClO2S and a molecular weight of 288.84 g/mol. Its IUPAC name is 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
PubChem CID83943689
Molecular FormulaC14H21ClO2S
Molecular Weight288.84 g/mol
Exact Mass288.10
IUPAC Name3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
SMILESCCOc1cc(Cl)c(CC(C)CS)cc1OCC
InChIInChI=1S/C14H21ClO2S/c1-4-16-13-7-11(6-10(3)9-18)12(15)8-14(13)17-5-2/h7-8,10,18H,4-6,9H2,1-3H3
InChIKeyHWPBXSIDNJJGOI-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
CID 83943768
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
CID 83935189
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
CID 83943792
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
1-but-3-enyl-2-chloro-4,5-diethoxybenzene
CID 83943749
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol (CID 83943689) is 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol is CCOc1cc(Cl)c(CC(C)CS)cc1OCC.
What is the InChIKey of 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol?
The InChIKey is HWPBXSIDNJJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2S/c1-4-16-13-7-11(6-10(3)9-18)12(15)8-14(13)17-5-2/h7-8,10,18H,4-6,9H2,1-3H3.
What are the key properties of 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol?
3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol has a molecular weight of 288.84 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).