2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene

C21H30S — CID 71234804

IUPAC2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
SMILESCC12CCC=CC1C1=CC(C)(C3(C)C=CCCC3)CCC1S2
InChIInChI=1S/C21H30S/c1-19(11-6-4-7-12-19)20(2)14-10-18-16(15-20)17-9-5-8-13-21(17,3)22-18/h5-6,9,11,15,17-18H,4,7-8,10,12-14H2,1-3H3
InChIKeyKVNYUMYLXOMCHW-UHFFFAOYSA-N
MW314.54 g/mol
LogP6.30
Rot. Bonds1

About 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene

2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene (PubChem CID 71234804) has the molecular formula C21H30S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene.

Molecular Properties

Compound Name2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
PubChem CID71234804
Molecular FormulaC21H30S
Molecular Weight314.54 g/mol
Exact Mass314.21
IUPAC Name2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
SMILESCC12CCC=CC1C1=CC(C)(C3(C)C=CCCC3)CCC1S2
InChIInChI=1S/C21H30S/c1-19(11-6-4-7-12-19)20(2)14-10-18-16(15-20)17-9-5-8-13-21(17,3)22-18/h5-6,9,11,15,17-18H,4,7-8,10,12-14H2,1-3H3
InChIKeyKVNYUMYLXOMCHW-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene?
The IUPAC name of 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene (CID 71234804) is 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene.
What is the SMILES notation for 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene?
The canonical SMILES for 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene is CC12CCC=CC1C1=CC(C)(C3(C)C=CCCC3)CCC1S2.
What is the InChIKey of 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene?
The InChIKey is KVNYUMYLXOMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30S/c1-19(11-6-4-7-12-19)20(2)14-10-18-16(15-20)17-9-5-8-13-21(17,3)22-18/h5-6,9,11,15,17-18H,4,7-8,10,12-14H2,1-3H3.
What are the key properties of 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene?
2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene has a molecular weight of 314.54 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5a-dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene is sourced from PubChem (CID 71234804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).