3-prop-2-enylsulfanylbutan-2-one

C7H12OS — CID 14764247

IUPAC3-prop-2-enylsulfanylbutan-2-one
SMILESC=CCSC(C)C(C)=O
InChIInChI=1S/C7H12OS/c1-4-5-9-7(3)6(2)8/h4,7H,1,5H2,2-3H3
InChIKeyNZJUBSZNSBVCDT-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.88
Rot. Bonds4

About 3-prop-2-enylsulfanylbutan-2-one

3-prop-2-enylsulfanylbutan-2-one (PubChem CID 14764247) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-prop-2-enylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanylbutan-2-one
PubChem CID14764247
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-prop-2-enylsulfanylbutan-2-one
SMILESC=CCSC(C)C(C)=O
InChIInChI=1S/C7H12OS/c1-4-5-9-7(3)6(2)8/h4,7H,1,5H2,2-3H3
InChIKeyNZJUBSZNSBVCDT-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
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-prop-2-enylsulfanylbutan-2-one?
The IUPAC name of 3-prop-2-enylsulfanylbutan-2-one (CID 14764247) is 3-prop-2-enylsulfanylbutan-2-one.
What is the SMILES notation for 3-prop-2-enylsulfanylbutan-2-one?
The canonical SMILES for 3-prop-2-enylsulfanylbutan-2-one is C=CCSC(C)C(C)=O.
What is the InChIKey of 3-prop-2-enylsulfanylbutan-2-one?
The InChIKey is NZJUBSZNSBVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-4-5-9-7(3)6(2)8/h4,7H,1,5H2,2-3H3.
What are the key properties of 3-prop-2-enylsulfanylbutan-2-one?
3-prop-2-enylsulfanylbutan-2-one has a molecular weight of 144.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanylbutan-2-one is sourced from PubChem (CID 14764247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).