1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol

C13H19ClO2S — CID 116732128

IUPAC1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol
SMILESCCOC(C)(C)C(O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-4-16-13(2,3)12(15)9-17-11-7-5-6-10(14)8-11/h5-8,12,15H,4,9H2,1-3H3
InChIKeyAJWMTUCSFKZHOC-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.61
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol

1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol (PubChem CID 116732128) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol
PubChem CID116732128
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol
SMILESCCOC(C)(C)C(O)CSc1cccc(Cl)c1
InChIInChI=1S/C13H19ClO2S/c1-4-16-13(2,3)12(15)9-17-11-7-5-6-10(14)8-11/h5-8,12,15H,4,9H2,1-3H3
InChIKeyAJWMTUCSFKZHOC-UHFFFAOYSA-N
XLogP3.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
CID 116779702
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
2-(3-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66147302
1-(2,4-dichlorophenyl)-3-ethoxy-3-methylbutan-2-ol
CID 116713564
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
[1-(3-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-yl]hydrazine
CID 105237970
1-(3-chlorophenyl)sulfanyl-4-(diethylamino)butan-2-ol
CID 66148129
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
2-(3-chlorophenyl)sulfanyl-1-(1-ethoxy-4-methylcyclohexyl)ethanol
CID 116779701
2-(3-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanol
CID 66148345
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
1-(3-chlorophenyl)sulfanylbutan-2-ylhydrazine
CID 105237904

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol (CID 116732128) is 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol is CCOC(C)(C)C(O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol?
The InChIKey is AJWMTUCSFKZHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-4-16-13(2,3)12(15)9-17-11-7-5-6-10(14)8-11/h5-8,12,15H,4,9H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol?
1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol has a molecular weight of 274.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-ethoxy-3-methylbutan-2-ol is sourced from PubChem (CID 116732128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).