3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane

C21H36S — CID 129018950

IUPAC3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane
SMILESC=C/C=C\C=C(/C)C1CC(SCC)CC(CCC)(CCC)C1
InChIInChI=1S/C21H36S/c1-6-10-11-12-18(5)19-15-20(22-9-4)17-21(16-19,13-7-2)14-8-3/h6,10-12,19-20H,1,7-9,13-17H2,2-5H3/b11-10-,18-12+
InChIKeyVLJYBLJMOMBITI-RDWZXGDNSA-N
MW320.59 g/mol
LogP7.18
Rot. Bonds9

About 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane

3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane (PubChem CID 129018950) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane.

Molecular Properties

Compound Name3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane
PubChem CID129018950
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane
SMILESC=C/C=C\C=C(/C)C1CC(SCC)CC(CCC)(CCC)C1
InChIInChI=1S/C21H36S/c1-6-10-11-12-18(5)19-15-20(22-9-4)17-21(16-19,13-7-2)14-8-3/h6,10-12,19-20H,1,7-9,13-17H2,2-5H3/b11-10-,18-12+
InChIKeyVLJYBLJMOMBITI-RDWZXGDNSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane?
The IUPAC name of 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane (CID 129018950) is 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane.
What is the SMILES notation for 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane?
The canonical SMILES for 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane is C=C/C=C\C=C(/C)C1CC(SCC)CC(CCC)(CCC)C1.
What is the InChIKey of 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane?
The InChIKey is VLJYBLJMOMBITI-RDWZXGDNSA-N. The full InChI is InChI=1S/C21H36S/c1-6-10-11-12-18(5)19-15-20(22-9-4)17-21(16-19,13-7-2)14-8-3/h6,10-12,19-20H,1,7-9,13-17H2,2-5H3/b11-10-,18-12+.
What are the key properties of 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane?
3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane has a molecular weight of 320.59 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane is sourced from PubChem (CID 129018950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).