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

C12H22OS — CID 15314657

IUPAC(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
SMILESCS/C(=C\C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)9(13)8-10(14-7)12(4,5)6/h8H,1-7H3/b10-8-
InChIKeyGFOAAVPFASFPNR-NTMALXAHSA-N
MW214.37 g/mol
LogP3.89
Rot. Bonds2

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

(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one (PubChem CID 15314657) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
PubChem CID15314657
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
SMILESCS/C(=C\C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)9(13)8-10(14-7)12(4,5)6/h8H,1-7H3/b10-8-
InChIKeyGFOAAVPFASFPNR-NTMALXAHSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,2,6,6-tetramethyl-5-sulfanylhept-4-en-3-one
CID 15909477
2,2,6,6-Tetramethyl-5-mercaptohept-4-en-3-one
CID 85823877
(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
CID 139648732
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
CID 139648736
(E)-2,2,8,8-tetramethyl-5-methylsulfanylnon-4-ene-3,7-dione
CID 134891964
3(2H)-Thiophenone, 5-(1,1-dimethylethyl)-2-methyl-
CID 143481
(E)-2-methyl-5-methylsulfanylhex-4-en-3-one
CID 13113919
(Z)-5-methyl-4-methylsulfanylhept-3-en-2-one
CID 13507693
(E)-5-methyl-4-methylsulfanylhept-3-en-2-one
CID 13507694
(Z)-2-methyl-5-methylsulfanylnon-4-en-3-one
CID 21720804
(Z)-2-methyl-5-methylsulfanylhex-4-en-3-one
CID 133619743
(3,3-dimethyl-2-oxobutyl)-methyl-[(E)-4-oxopent-2-enyl]sulfanium
CID 23535039

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one?
The IUPAC name of (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one (CID 15314657) is (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one.
What is the SMILES notation for (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one?
The canonical SMILES for (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one is CS/C(=C\C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one?
The InChIKey is GFOAAVPFASFPNR-NTMALXAHSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2,3)9(13)8-10(14-7)12(4,5)6/h8H,1-7H3/b10-8-.
What are the key properties of (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one?
(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one has a molecular weight of 214.37 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one is sourced from PubChem (CID 15314657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).