2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol

C13H22O2S — CID 71326795

IUPAC2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol
SMILESC=CCC(CO)=C(CO)SC1CCCCC1
InChIInChI=1S/C13H22O2S/c1-2-6-11(9-14)13(10-15)16-12-7-4-3-5-8-12/h2,12,14-15H,1,3-10H2
InChIKeyPDAABPKVPCIENR-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.87
Rot. Bonds6

About 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol

2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol (PubChem CID 71326795) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol
PubChem CID71326795
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol
SMILESC=CCC(CO)=C(CO)SC1CCCCC1
InChIInChI=1S/C13H22O2S/c1-2-6-11(9-14)13(10-15)16-12-7-4-3-5-8-12/h2,12,14-15H,1,3-10H2
InChIKeyPDAABPKVPCIENR-UHFFFAOYSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(1Z)-1-cyclohexylsulfanyl-2-methylbuta-1,3-dienoxy]-trimethylsilane
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2-cyclohexylpent-4-en-1-ol
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carbanide;palladium;tricyclohexyl(prop-2-enyl)phosphanium
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CID 11276537
2-cyclohexyl-3-(2-cyclohexyl-3-hydroxyprop-1-enoxy)prop-2-en-1-ol
CID 70228798
but-3-enylcyclododecane
CID 54074675
ethenylsulfanylcyclopentane
CID 20601505
but-3-enoyl chloride;methylcyclohexane
CID 174438806
1-cyclohexylpent-4-en-2-ol
CID 13166988

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol?
The IUPAC name of 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol (CID 71326795) is 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol.
What is the SMILES notation for 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol?
The canonical SMILES for 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol is C=CCC(CO)=C(CO)SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol?
The InChIKey is PDAABPKVPCIENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-6-11(9-14)13(10-15)16-12-7-4-3-5-8-12/h2,12,14-15H,1,3-10H2.
What are the key properties of 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol?
2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol has a molecular weight of 242.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-3-prop-2-enylbut-2-ene-1,4-diol is sourced from PubChem (CID 71326795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).