(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one

C10H16OS2 — CID 100963511

IUPAC(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one
SMILESC/C=C(\C)C(=O)C(C)=C(SC)SC
InChIInChI=1S/C10H16OS2/c1-6-7(2)9(11)8(3)10(12-4)13-5/h6H,1-5H3/b7-6+
InChIKeyHVHUCWMNXOGUKS-VOTSOKGWSA-N
MW216.37 g/mol
LogP3.48
Rot. Bonds4

About (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one

(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one (PubChem CID 100963511) has the molecular formula C10H16OS2 and a molecular weight of 216.37 g/mol. Its IUPAC name is (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one
PubChem CID100963511
Molecular FormulaC10H16OS2
Molecular Weight216.37 g/mol
Exact Mass216.06
IUPAC Name(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one
SMILESC/C=C(\C)C(=O)C(C)=C(SC)SC
InChIInChI=1S/C10H16OS2/c1-6-7(2)9(11)8(3)10(12-4)13-5/h6H,1-5H3/b7-6+
InChIKeyHVHUCWMNXOGUKS-VOTSOKGWSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
CID 14546229
(3Z)-3-methyl-2-methylsulfanylpenta-1,3-diene
CID 88850042
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264
methane;(2E,4Z,6E)-3,4,5,6-tetramethylocta-2,4,6-triene
CID 144531005
acetaldehyde;methane;propan-2-one
CID 159068439
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoate
CID 20982153
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281

Frequently Asked Questions

What is the IUPAC name of (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one?
The IUPAC name of (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one (CID 100963511) is (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one.
What is the SMILES notation for (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one?
The canonical SMILES for (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one is C/C=C(\C)C(=O)C(C)=C(SC)SC.
What is the InChIKey of (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one?
The InChIKey is HVHUCWMNXOGUKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16OS2/c1-6-7(2)9(11)8(3)10(12-4)13-5/h6H,1-5H3/b7-6+.
What are the key properties of (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one?
(4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one has a molecular weight of 216.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,4-dimethyl-1,1-bis(methylsulfanyl)hexa-1,4-dien-3-one is sourced from PubChem (CID 100963511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).