4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene

C12H22S2 — CID 524121

IUPAC4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene
SMILESCSCC(C)(SC)C1CC=C(C)CC1
InChIInChI=1S/C12H22S2/c1-10-5-7-11(8-6-10)12(2,14-4)9-13-3/h5,11H,6-9H2,1-4H3
InChIKeyITXNNOQCAWZFMP-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.22
Rot. Bonds4

About 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene

4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene (PubChem CID 524121) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene.

Molecular Properties

Compound Name4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene
PubChem CID524121
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene
SMILESCSCC(C)(SC)C1CC=C(C)CC1
InChIInChI=1S/C12H22S2/c1-10-5-7-11(8-6-10)12(2,14-4)9-13-3/h5,11H,6-9H2,1-4H3
InChIKeyITXNNOQCAWZFMP-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene?
The IUPAC name of 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene (CID 524121) is 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene.
What is the SMILES notation for 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene?
The canonical SMILES for 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene is CSCC(C)(SC)C1CC=C(C)CC1.
What is the InChIKey of 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene?
The InChIKey is ITXNNOQCAWZFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-10-5-7-11(8-6-10)12(2,14-4)9-13-3/h5,11H,6-9H2,1-4H3.
What are the key properties of 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene?
4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene has a molecular weight of 230.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-bis(methylsulfanyl)propan-2-yl]-1-methylcyclohexene is sourced from PubChem (CID 524121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).