1,3,4-trimethyl-5-methylsulfinylcyclohexene

C10H18OS — CID 20651669

IUPAC1,3,4-trimethyl-5-methylsulfinylcyclohexene
SMILESCC1=CC(C)C(C)C(S(C)=O)C1
InChIInChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3
InChIKeyGYQPRDPDVXBVOS-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.36
Rot. Bonds1

About 1,3,4-trimethyl-5-methylsulfinylcyclohexene

1,3,4-trimethyl-5-methylsulfinylcyclohexene (PubChem CID 20651669) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-methylsulfinylcyclohexene.

Molecular Properties

Compound Name1,3,4-trimethyl-5-methylsulfinylcyclohexene
PubChem CID20651669
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1,3,4-trimethyl-5-methylsulfinylcyclohexene
SMILESCC1=CC(C)C(C)C(S(C)=O)C1
InChIInChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3
InChIKeyGYQPRDPDVXBVOS-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5-tetramethylcyclohexene
CID 12751050
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124
(3S,4R,5R)-5-methoxy-1,3,4-trimethylcyclohexene
CID 59954411
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
(3S)-1,3-dimethylcyclobutene
CID 58737300
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
4-methoxy-1,3-dimethylcyclopentene
CID 174381720
N,N-dimethyl-1-[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 98157758

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The IUPAC name of 1,3,4-trimethyl-5-methylsulfinylcyclohexene (CID 20651669) is 1,3,4-trimethyl-5-methylsulfinylcyclohexene.
What is the SMILES notation for 1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The canonical SMILES for 1,3,4-trimethyl-5-methylsulfinylcyclohexene is CC1=CC(C)C(C)C(S(C)=O)C1.
What is the InChIKey of 1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The InChIKey is GYQPRDPDVXBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3.
What are the key properties of 1,3,4-trimethyl-5-methylsulfinylcyclohexene?
1,3,4-trimethyl-5-methylsulfinylcyclohexene has a molecular weight of 186.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-5-methylsulfinylcyclohexene is sourced from PubChem (CID 20651669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).