2-cyclohex-2-en-1-ylsulfanylpropan-1-ol

C9H16OS — CID 115659718

IUPAC2-cyclohex-2-en-1-ylsulfanylpropan-1-ol
SMILESCC(CO)SC1C=CCCC1
InChIInChI=1S/C9H16OS/c1-8(7-10)11-9-5-3-2-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyVXFPPFGOPUVSBK-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.21
Rot. Bonds3

About 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol

2-cyclohex-2-en-1-ylsulfanylpropan-1-ol (PubChem CID 115659718) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylsulfanylpropan-1-ol
PubChem CID115659718
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-cyclohex-2-en-1-ylsulfanylpropan-1-ol
SMILESCC(CO)SC1C=CCCC1
InChIInChI=1S/C9H16OS/c1-8(7-10)11-9-5-3-2-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyVXFPPFGOPUVSBK-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol?
The IUPAC name of 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol (CID 115659718) is 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol.
What is the SMILES notation for 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol?
The canonical SMILES for 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol is CC(CO)SC1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol?
The InChIKey is VXFPPFGOPUVSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(7-10)11-9-5-3-2-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol?
2-cyclohex-2-en-1-ylsulfanylpropan-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylsulfanylpropan-1-ol is sourced from PubChem (CID 115659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).