2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol

C17H27ClOS — CID 123836444

IUPAC2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol
SMILESCCC(CCc1ccccc1Cl)(SCCO)C(C)(C)C
InChIInChI=1S/C17H27ClOS/c1-5-17(16(2,3)4,20-13-12-19)11-10-14-8-6-7-9-15(14)18/h6-9,19H,5,10-13H2,1-4H3
InChIKeyWUVIKGLVBOLRMM-UHFFFAOYSA-N
MW314.92 g/mol
LogP5.19
Rot. Bonds7

About 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol

2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol (PubChem CID 123836444) has the molecular formula C17H27ClOS and a molecular weight of 314.92 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol
PubChem CID123836444
Molecular FormulaC17H27ClOS
Molecular Weight314.92 g/mol
Exact Mass314.15
IUPAC Name2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol
SMILESCCC(CCc1ccccc1Cl)(SCCO)C(C)(C)C
InChIInChI=1S/C17H27ClOS/c1-5-17(16(2,3)4,20-13-12-19)11-10-14-8-6-7-9-15(14)18/h6-9,19H,5,10-13H2,1-4H3
InChIKeyWUVIKGLVBOLRMM-UHFFFAOYSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol (CID 123836444) is 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol is CCC(CCc1ccccc1Cl)(SCCO)C(C)(C)C.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol?
The InChIKey is WUVIKGLVBOLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClOS/c1-5-17(16(2,3)4,20-13-12-19)11-10-14-8-6-7-9-15(14)18/h6-9,19H,5,10-13H2,1-4H3.
What are the key properties of 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol?
2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol has a molecular weight of 314.92 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol is sourced from PubChem (CID 123836444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).