4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one

C12H22OS — CID 139449906

IUPAC4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one
SMILESCC/C=C\CCSC(C)(C)CC(C)=O
InChIInChI=1S/C12H22OS/c1-5-6-7-8-9-14-12(3,4)10-11(2)13/h6-7H,5,8-10H2,1-4H3/b7-6-
InChIKeyVZBHLABWIPJVKJ-SREVYHEPSA-N
MW214.37 g/mol
LogP3.83
Rot. Bonds7

About 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one

4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one (PubChem CID 139449906) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one.

Molecular Properties

Compound Name4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one
PubChem CID139449906
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one
SMILESCC/C=C\CCSC(C)(C)CC(C)=O
InChIInChI=1S/C12H22OS/c1-5-6-7-8-9-14-12(3,4)10-11(2)13/h6-7H,5,8-10H2,1-4H3/b7-6-
InChIKeyVZBHLABWIPJVKJ-SREVYHEPSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.83
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 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one?
The IUPAC name of 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one (CID 139449906) is 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one.
What is the SMILES notation for 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one?
The canonical SMILES for 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one is CC/C=C\CCSC(C)(C)CC(C)=O.
What is the InChIKey of 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one?
The InChIKey is VZBHLABWIPJVKJ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-6-7-8-9-14-12(3,4)10-11(2)13/h6-7H,5,8-10H2,1-4H3/b7-6-.
What are the key properties of 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one?
4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one has a molecular weight of 214.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one is sourced from PubChem (CID 139449906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).