3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene

C25H42S — CID 71052556

IUPAC3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
SMILESCCC(C)CCCC1=CCC(SCC2CC(C(C)C)C=CC2C)C=C1C
InChIInChI=1S/C25H42S/c1-7-19(4)9-8-10-22-13-14-25(15-21(22)6)26-17-24-16-23(18(2)3)12-11-20(24)5/h11-13,15,18-20,23-25H,7-10,14,16-17H2,1-6H3
InChIKeyJLTZSYVSZUKIII-UHFFFAOYSA-N
MW374.68 g/mol
LogP8.07
Rot. Bonds9

About 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene

3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene (PubChem CID 71052556) has the molecular formula C25H42S and a molecular weight of 374.68 g/mol. Its IUPAC name is 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
PubChem CID71052556
Molecular FormulaC25H42S
Molecular Weight374.68 g/mol
Exact Mass374.30
IUPAC Name3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
SMILESCCC(C)CCCC1=CCC(SCC2CC(C(C)C)C=CC2C)C=C1C
InChIInChI=1S/C25H42S/c1-7-19(4)9-8-10-22-13-14-25(15-21(22)6)26-17-24-16-23(18(2)3)12-11-20(24)5/h11-13,15,18-20,23-25H,7-10,14,16-17H2,1-6H3
InChIKeyJLTZSYVSZUKIII-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene?
The IUPAC name of 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene (CID 71052556) is 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene.
What is the SMILES notation for 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene?
The canonical SMILES for 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene is CCC(C)CCCC1=CCC(SCC2CC(C(C)C)C=CC2C)C=C1C.
What is the InChIKey of 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene?
The InChIKey is JLTZSYVSZUKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42S/c1-7-19(4)9-8-10-22-13-14-25(15-21(22)6)26-17-24-16-23(18(2)3)12-11-20(24)5/h11-13,15,18-20,23-25H,7-10,14,16-17H2,1-6H3.
What are the key properties of 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene?
3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene has a molecular weight of 374.68 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene is sourced from PubChem (CID 71052556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).