(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one

C10H16OS — CID 101185151

IUPAC(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one
SMILESC=C(C)/C(=C/C(=O)C(C)C)SC
InChIInChI=1S/C10H16OS/c1-7(2)9(11)6-10(12-5)8(3)4/h6-7H,3H2,1-2,4-5H3/b10-6-
InChIKeyZIPQCJXIFJFVCC-POHAHGRESA-N
MW184.30 g/mol
LogP3.03
Rot. Bonds4

About (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one

(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one (PubChem CID 101185151) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one
PubChem CID101185151
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one
SMILESC=C(C)/C(=C/C(=O)C(C)C)SC
InChIInChI=1S/C10H16OS/c1-7(2)9(11)6-10(12-5)8(3)4/h6-7H,3H2,1-2,4-5H3/b10-6-
InChIKeyZIPQCJXIFJFVCC-POHAHGRESA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
CID 152982295
(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
(3E)-6-methyl-2,5-dimethylidene-3-methylsulfanylhepta-3,6-dien-1-ol
CID 144804148
2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
4-cyclopropyl-2-methylpent-1-en-3-one
CID 115780996
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
CID 159434204
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene
CID 166738781

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one?
The IUPAC name of (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one (CID 101185151) is (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one is C=C(C)/C(=C/C(=O)C(C)C)SC.
What is the InChIKey of (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one?
The InChIKey is ZIPQCJXIFJFVCC-POHAHGRESA-N. The full InChI is InChI=1S/C10H16OS/c1-7(2)9(11)6-10(12-5)8(3)4/h6-7H,3H2,1-2,4-5H3/b10-6-.
What are the key properties of (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one?
(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one has a molecular weight of 184.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one is sourced from PubChem (CID 101185151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).