methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone

C11H18OS2 — CID 121223244

IUPACmethylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone
SMILESCSC(=O)SC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H18OS2/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3
InChIKeyJMIUOPMBYYDHFM-UHFFFAOYSA-N
MW230.40 g/mol
LogP4.34
Rot. Bonds1

About methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone

methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone (PubChem CID 121223244) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone.

Molecular Properties

Compound Namemethylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone
PubChem CID121223244
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Namemethylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone
SMILESCSC(=O)SC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H18OS2/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3
InChIKeyJMIUOPMBYYDHFM-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone?
The IUPAC name of methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone (CID 121223244) is methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone.
What is the SMILES notation for methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone?
The canonical SMILES for methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone is CSC(=O)SC1C=C(C)CC(C)(C)C1.
What is the InChIKey of methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone?
The InChIKey is JMIUOPMBYYDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c1-8-5-9(14-10(12)13-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3.
What are the key properties of methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone?
methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone has a molecular weight of 230.40 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl-(3,5,5-trimethylcyclohex-2-en-1-yl)sulfanylmethanone is sourced from PubChem (CID 121223244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).