3-cyclohex-2-en-1-ylsulfanylbutan-1-ol

C10H18OS — CID 115659316

IUPAC3-cyclohex-2-en-1-ylsulfanylbutan-1-ol
SMILESCC(CCO)SC1C=CCCC1
InChIInChI=1S/C10H18OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h3,5,9-11H,2,4,6-8H2,1H3
InChIKeyMDIXDSWTBXBJRF-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.60
Rot. Bonds4

About 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol

3-cyclohex-2-en-1-ylsulfanylbutan-1-ol (PubChem CID 115659316) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-cyclohex-2-en-1-ylsulfanylbutan-1-ol
PubChem CID115659316
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-cyclohex-2-en-1-ylsulfanylbutan-1-ol
SMILESCC(CCO)SC1C=CCCC1
InChIInChI=1S/C10H18OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h3,5,9-11H,2,4,6-8H2,1H3
InChIKeyMDIXDSWTBXBJRF-UHFFFAOYSA-N
XLogP2.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.60
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 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol?
The IUPAC name of 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol (CID 115659316) is 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol.
What is the SMILES notation for 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol?
The canonical SMILES for 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol is CC(CCO)SC1C=CCCC1.
What is the InChIKey of 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol?
The InChIKey is MDIXDSWTBXBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h3,5,9-11H,2,4,6-8H2,1H3.
What are the key properties of 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol?
3-cyclohex-2-en-1-ylsulfanylbutan-1-ol has a molecular weight of 186.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-ylsulfanylbutan-1-ol is sourced from PubChem (CID 115659316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).