(E)-6-butylsulfanylhex-3-en-2-one

C10H18OS — CID 20521723

IUPAC(E)-6-butylsulfanylhex-3-en-2-one
SMILESCCCCSCC/C=C/C(C)=O
InChIInChI=1S/C10H18OS/c1-3-4-8-12-9-6-5-7-10(2)11/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyLLVRLFSALXQJJC-FNORWQNLSA-N
MW186.32 g/mol
LogP3.06
Rot. Bonds7

About (E)-6-butylsulfanylhex-3-en-2-one

(E)-6-butylsulfanylhex-3-en-2-one (PubChem CID 20521723) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (E)-6-butylsulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-butylsulfanylhex-3-en-2-one
PubChem CID20521723
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(E)-6-butylsulfanylhex-3-en-2-one
SMILESCCCCSCC/C=C/C(C)=O
InChIInChI=1S/C10H18OS/c1-3-4-8-12-9-6-5-7-10(2)11/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyLLVRLFSALXQJJC-FNORWQNLSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-butylsulfanylhex-3-en-2-one?
The IUPAC name of (E)-6-butylsulfanylhex-3-en-2-one (CID 20521723) is (E)-6-butylsulfanylhex-3-en-2-one.
What is the SMILES notation for (E)-6-butylsulfanylhex-3-en-2-one?
The canonical SMILES for (E)-6-butylsulfanylhex-3-en-2-one is CCCCSCC/C=C/C(C)=O.
What is the InChIKey of (E)-6-butylsulfanylhex-3-en-2-one?
The InChIKey is LLVRLFSALXQJJC-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-4-8-12-9-6-5-7-10(2)11/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-6-butylsulfanylhex-3-en-2-one?
(E)-6-butylsulfanylhex-3-en-2-one has a molecular weight of 186.32 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-butylsulfanylhex-3-en-2-one is sourced from PubChem (CID 20521723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).