1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol

C9H14OS — CID 177167452

IUPAC1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol
SMILESCSC1=C(C(C)O)CCC=C1
InChIInChI=1S/C9H14OS/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6-7,10H,3,5H2,1-2H3
InChIKeyWVXLMLHSDXHRQL-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.33
Rot. Bonds2

About 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol

1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol (PubChem CID 177167452) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol.

Molecular Properties

Compound Name1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol
PubChem CID177167452
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol
SMILESCSC1=C(C(C)O)CCC=C1
InChIInChI=1S/C9H14OS/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6-7,10H,3,5H2,1-2H3
InChIKeyWVXLMLHSDXHRQL-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol?
The IUPAC name of 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol (CID 177167452) is 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol.
What is the SMILES notation for 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol?
The canonical SMILES for 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol is CSC1=C(C(C)O)CCC=C1.
What is the InChIKey of 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol?
The InChIKey is WVXLMLHSDXHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6-7,10H,3,5H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol?
1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol has a molecular weight of 170.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol is sourced from PubChem (CID 177167452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).