4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol

C13H22OS — CID 88978938

IUPAC4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol
SMILESC=C(CSCCCCO)C1=CCCCC1
InChIInChI=1S/C13H22OS/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h7,14H,1-6,8-11H2
InChIKeyVWTAEFRSTXCKJX-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.55
Rot. Bonds7

About 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol

4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol (PubChem CID 88978938) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol
PubChem CID88978938
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol
SMILESC=C(CSCCCCO)C1=CCCCC1
InChIInChI=1S/C13H22OS/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h7,14H,1-6,8-11H2
InChIKeyVWTAEFRSTXCKJX-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol?
The IUPAC name of 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol (CID 88978938) is 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol is C=C(CSCCCCO)C1=CCCCC1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol?
The InChIKey is VWTAEFRSTXCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h7,14H,1-6,8-11H2.
What are the key properties of 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol?
4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol has a molecular weight of 226.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol is sourced from PubChem (CID 88978938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).