2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene

C22H31F3S — CID 155576093

IUPAC2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene
SMILESCCCCCc1ccc(C2C=C(C)CCC2)c(C)c1SCCC(F)(F)F
InChIInChI=1S/C22H31F3S/c1-4-5-6-9-18-11-12-20(19-10-7-8-16(2)15-19)17(3)21(18)26-14-13-22(23,24)25/h11-12,15,19H,4-10,13-14H2,1-3H3
InChIKeyXIZJGKQUMNGWLM-UHFFFAOYSA-N
MW384.55 g/mol
LogP7.99
Rot. Bonds8

About 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene

2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene (PubChem CID 155576093) has the molecular formula C22H31F3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene.

Molecular Properties

Compound Name2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene
PubChem CID155576093
Molecular FormulaC22H31F3S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene
SMILESCCCCCc1ccc(C2C=C(C)CCC2)c(C)c1SCCC(F)(F)F
InChIInChI=1S/C22H31F3S/c1-4-5-6-9-18-11-12-20(19-10-7-8-16(2)15-19)17(3)21(18)26-14-13-22(23,24)25/h11-12,15,19H,4-10,13-14H2,1-3H3
InChIKeyXIZJGKQUMNGWLM-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene?
The IUPAC name of 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene (CID 155576093) is 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene.
What is the SMILES notation for 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene?
The canonical SMILES for 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene is CCCCCc1ccc(C2C=C(C)CCC2)c(C)c1SCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene?
The InChIKey is XIZJGKQUMNGWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3S/c1-4-5-6-9-18-11-12-20(19-10-7-8-16(2)15-19)17(3)21(18)26-14-13-22(23,24)25/h11-12,15,19H,4-10,13-14H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene?
2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene has a molecular weight of 384.55 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylcyclohex-2-en-1-yl)-4-pentyl-3-(3,3,3-trifluoropropylsulfanyl)benzene is sourced from PubChem (CID 155576093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).