(Z)-3-butylsulfanylhept-3-en-2-one

C11H20OS — CID 11481082

IUPAC(Z)-3-butylsulfanylhept-3-en-2-one
SMILESCCC/C=C(\SCCCC)C(C)=O
InChIInChI=1S/C11H20OS/c1-4-6-8-11(10(3)12)13-9-7-5-2/h8H,4-7,9H2,1-3H3/b11-8-
InChIKeyJMMUQYCYZHLZPK-FLIBITNWSA-N
MW200.35 g/mol
LogP3.79
Rot. Bonds7

About (Z)-3-butylsulfanylhept-3-en-2-one

(Z)-3-butylsulfanylhept-3-en-2-one (PubChem CID 11481082) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (Z)-3-butylsulfanylhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-butylsulfanylhept-3-en-2-one
PubChem CID11481082
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(Z)-3-butylsulfanylhept-3-en-2-one
SMILESCCC/C=C(\SCCCC)C(C)=O
InChIInChI=1S/C11H20OS/c1-4-6-8-11(10(3)12)13-9-7-5-2/h8H,4-7,9H2,1-3H3/b11-8-
InChIKeyJMMUQYCYZHLZPK-FLIBITNWSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-butylsulfanylhept-3-en-2-one?
The IUPAC name of (Z)-3-butylsulfanylhept-3-en-2-one (CID 11481082) is (Z)-3-butylsulfanylhept-3-en-2-one.
What is the SMILES notation for (Z)-3-butylsulfanylhept-3-en-2-one?
The canonical SMILES for (Z)-3-butylsulfanylhept-3-en-2-one is CCC/C=C(\SCCCC)C(C)=O.
What is the InChIKey of (Z)-3-butylsulfanylhept-3-en-2-one?
The InChIKey is JMMUQYCYZHLZPK-FLIBITNWSA-N. The full InChI is InChI=1S/C11H20OS/c1-4-6-8-11(10(3)12)13-9-7-5-2/h8H,4-7,9H2,1-3H3/b11-8-.
What are the key properties of (Z)-3-butylsulfanylhept-3-en-2-one?
(Z)-3-butylsulfanylhept-3-en-2-one has a molecular weight of 200.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-butylsulfanylhept-3-en-2-one is sourced from PubChem (CID 11481082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).