2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane

C22H40S — CID 89256623

IUPAC2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane
SMILESC=CCCC1CCC(C2CCC(C(CCC)CCC)CS2)CC1
InChIInChI=1S/C22H40S/c1-4-7-10-18-11-13-20(14-12-18)22-16-15-21(17-23-22)19(8-5-2)9-6-3/h4,18-22H,1,5-17H2,2-3H3
InChIKeyTWBLSEPIIAEFTG-UHFFFAOYSA-N
MW336.63 g/mol
LogP7.49
Rot. Bonds9

About 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane

2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane (PubChem CID 89256623) has the molecular formula C22H40S and a molecular weight of 336.63 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane
PubChem CID89256623
Molecular FormulaC22H40S
Molecular Weight336.63 g/mol
Exact Mass336.29
IUPAC Name2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane
SMILESC=CCCC1CCC(C2CCC(C(CCC)CCC)CS2)CC1
InChIInChI=1S/C22H40S/c1-4-7-10-18-11-13-20(14-12-18)22-16-15-21(17-23-22)19(8-5-2)9-6-3/h4,18-22H,1,5-17H2,2-3H3
InChIKeyTWBLSEPIIAEFTG-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 57.49
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-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane (CID 89256623) is 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane is C=CCCC1CCC(C2CCC(C(CCC)CCC)CS2)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane?
The InChIKey is TWBLSEPIIAEFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40S/c1-4-7-10-18-11-13-20(14-12-18)22-16-15-21(17-23-22)19(8-5-2)9-6-3/h4,18-22H,1,5-17H2,2-3H3.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane?
2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane has a molecular weight of 336.63 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-5-heptan-4-ylthiane is sourced from PubChem (CID 89256623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).