5-methylsulfanylpent-1-en-3-one

C6H10OS — CID 12751300

IUPAC5-methylsulfanylpent-1-en-3-one
SMILESC=CC(=O)CCSC
InChIInChI=1S/C6H10OS/c1-3-6(7)4-5-8-2/h3H,1,4-5H2,2H3
InChIKeyAFYWLLMZJBVLEM-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.49
Rot. Bonds4

About 5-methylsulfanylpent-1-en-3-one

5-methylsulfanylpent-1-en-3-one (PubChem CID 12751300) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 5-methylsulfanylpent-1-en-3-one.

Molecular Properties

Compound Name5-methylsulfanylpent-1-en-3-one
PubChem CID12751300
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name5-methylsulfanylpent-1-en-3-one
SMILESC=CC(=O)CCSC
InChIInChI=1S/C6H10OS/c1-3-6(7)4-5-8-2/h3H,1,4-5H2,2H3
InChIKeyAFYWLLMZJBVLEM-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dihydro-4H-thiopyran-4-one
CID 11804719
thiophen-3(2H)-one
CID 13682918
2,2-Dimethylthiophen-3(2H)-one
CID 13284326
(E)-4-methylsulfanyl-but-3-en-2-one
CID 12529760
2-methylthiophen-3(2H)-one
CID 14591614
2,2-dimethyl-3H-thiopyran-4-one
CID 15657610
Thiopyran-3,4-dione
CID 67060904
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
(E)-4-(tert-butylthio)-3-buten-2-one
CID 12342530
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
2-Ethylthiophen-3-one
CID 67127729
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanylpent-1-en-3-one?
The IUPAC name of 5-methylsulfanylpent-1-en-3-one (CID 12751300) is 5-methylsulfanylpent-1-en-3-one.
What is the SMILES notation for 5-methylsulfanylpent-1-en-3-one?
The canonical SMILES for 5-methylsulfanylpent-1-en-3-one is C=CC(=O)CCSC.
What is the InChIKey of 5-methylsulfanylpent-1-en-3-one?
The InChIKey is AFYWLLMZJBVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-3-6(7)4-5-8-2/h3H,1,4-5H2,2H3.
What are the key properties of 5-methylsulfanylpent-1-en-3-one?
5-methylsulfanylpent-1-en-3-one has a molecular weight of 130.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylpent-1-en-3-one is sourced from PubChem (CID 12751300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).