2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

C13H18OS2 — CID 10422470

IUPAC2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(CSC)C1=O
InChIInChI=1S/C13H18OS2/c1-4-7-13(10-16-3)8-5-6-11(9-15-2)12(13)14/h4-6,8H,1,7,9-10H2,2-3H3
InChIKeyGNFRHWTWPKPTGK-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.34
Rot. Bonds6

About 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 10422470) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID10422470
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(CSC)C1=O
InChIInChI=1S/C13H18OS2/c1-4-7-13(10-16-3)8-5-6-11(9-15-2)12(13)14/h4-6,8H,1,7,9-10H2,2-3H3
InChIKeyGNFRHWTWPKPTGK-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 10422470) is 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(CSC)C=CC=C(CSC)C1=O.
What is the InChIKey of 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is GNFRHWTWPKPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS2/c1-4-7-13(10-16-3)8-5-6-11(9-15-2)12(13)14/h4-6,8H,1,7,9-10H2,2-3H3.
What are the key properties of 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 254.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10422470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).