2-prop-2-enylsulfanylpropane

C6H12S — CID 521309

IUPAC2-prop-2-enylsulfanylpropane
SMILESC=CCSC(C)C
InChIInChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyOJBPXSILEFOOQD-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.31
Rot. Bonds3

About 2-prop-2-enylsulfanylpropane

2-prop-2-enylsulfanylpropane (PubChem CID 521309) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylpropane.

Molecular Properties

Compound Name2-prop-2-enylsulfanylpropane
PubChem CID521309
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-prop-2-enylsulfanylpropane
SMILESC=CCSC(C)C
InChIInChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyOJBPXSILEFOOQD-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-prop-2-enylsulfanylpropane?
The IUPAC name of 2-prop-2-enylsulfanylpropane (CID 521309) is 2-prop-2-enylsulfanylpropane.
What is the SMILES notation for 2-prop-2-enylsulfanylpropane?
The canonical SMILES for 2-prop-2-enylsulfanylpropane is C=CCSC(C)C.
What is the InChIKey of 2-prop-2-enylsulfanylpropane?
The InChIKey is OJBPXSILEFOOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of 2-prop-2-enylsulfanylpropane?
2-prop-2-enylsulfanylpropane has a molecular weight of 116.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylpropane is sourced from PubChem (CID 521309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).