(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one

C11H20OS — CID 15909477

IUPAC(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\S)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,13H,1-6H3/b9-7-
InChIKeyQFCLSMRVSSXHEK-CLFYSBASSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds1

About (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one

(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one (PubChem CID 15909477) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one
PubChem CID15909477
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\S)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,13H,1-6H3/b9-7-
InChIKeyQFCLSMRVSSXHEK-CLFYSBASSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-2,2,5,6,6-pentamethylhept-4-en-3-one
CID 5816275
2,2,6,6-Tetramethylhept-4-en-3-one
CID 23392621
2,2,5,6,6-Pentamethylhept-4-en-3-one
CID 313763
(E)-2,2,6,6-Tetramethyl-4-hepten-3-one
CID 9942249
(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
CID 6018214
Isopropylidene-3,3-dimethyl-2-butanone
CID 12714426
2,2,6,6-Tetramethyl-5-mercaptohept-4-en-3-one
CID 85823877
(E)-2,2,5-trimethylhept-4-en-3-one
CID 13119707
6-Dimethyl-4-octen-3-one
CID 129704155
(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
CID 15314657
2,2,6,6-Tetramethyl-5-oxohept-3-en-3-olate
CID 4134279
2,2,6,6-Tetramethylhept-4-en-3-one;uranium
CID 59915107

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one?
The IUPAC name of (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one (CID 15909477) is (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one.
What is the SMILES notation for (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one?
The canonical SMILES for (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one is CC(C)(C)C(=O)/C=C(\S)C(C)(C)C.
What is the InChIKey of (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one?
The InChIKey is QFCLSMRVSSXHEK-CLFYSBASSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,13H,1-6H3/b9-7-.
What are the key properties of (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one?
(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one has a molecular weight of 200.35 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one is sourced from PubChem (CID 15909477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).