1-prop-2-enylsulfanylheptan-2-one

C10H18OS — CID 87475619

IUPAC1-prop-2-enylsulfanylheptan-2-one
SMILESC=CCSCC(=O)CCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-10(11)9-12-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyOGFDREJMXBUMKW-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.06
Rot. Bonds8

About 1-prop-2-enylsulfanylheptan-2-one

1-prop-2-enylsulfanylheptan-2-one (PubChem CID 87475619) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-prop-2-enylsulfanylheptan-2-one.

Molecular Properties

Compound Name1-prop-2-enylsulfanylheptan-2-one
PubChem CID87475619
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1-prop-2-enylsulfanylheptan-2-one
SMILESC=CCSCC(=O)CCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-10(11)9-12-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyOGFDREJMXBUMKW-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanylheptan-2-one?
The IUPAC name of 1-prop-2-enylsulfanylheptan-2-one (CID 87475619) is 1-prop-2-enylsulfanylheptan-2-one.
What is the SMILES notation for 1-prop-2-enylsulfanylheptan-2-one?
The canonical SMILES for 1-prop-2-enylsulfanylheptan-2-one is C=CCSCC(=O)CCCCC.
What is the InChIKey of 1-prop-2-enylsulfanylheptan-2-one?
The InChIKey is OGFDREJMXBUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-5-6-7-10(11)9-12-8-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-prop-2-enylsulfanylheptan-2-one?
1-prop-2-enylsulfanylheptan-2-one has a molecular weight of 186.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanylheptan-2-one is sourced from PubChem (CID 87475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).