acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol

C15H20O3S — CID 71343361

IUPACacetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol
SMILESCC(=O)O.Cc1ccc(SC2=CCCCC2O)cc1
InChIInChI=1S/C13H16OS.C2H4O2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14;1-2(3)4/h5-9,12,14H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyGCRIHAILODGYHK-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.61
Rot. Bonds2

About acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol

acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol (PubChem CID 71343361) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Nameacetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol
PubChem CID71343361
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameacetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol
SMILESCC(=O)O.Cc1ccc(SC2=CCCCC2O)cc1
InChIInChI=1S/C13H16OS.C2H4O2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14;1-2(3)4/h5-9,12,14H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyGCRIHAILODGYHK-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol?
The IUPAC name of acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol (CID 71343361) is acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol.
What is the SMILES notation for acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol is CC(=O)O.Cc1ccc(SC2=CCCCC2O)cc1.
What is the InChIKey of acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol?
The InChIKey is GCRIHAILODGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS.C2H4O2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14;1-2(3)4/h5-9,12,14H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol?
acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol has a molecular weight of 280.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 71343361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).