3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane

C17H28OS — CID 167009758

IUPAC3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane
SMILESC=C(CC1CC=CC(C)C1SC)C1OCCCC1C
InChIInChI=1S/C17H28OS/c1-12-8-6-10-18-16(12)14(3)11-15-9-5-7-13(2)17(15)19-4/h5,7,12-13,15-17H,3,6,8-11H2,1-2,4H3
InChIKeyKPJQEGRYSMZRSK-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.69
Rot. Bonds4

About 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane

3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane (PubChem CID 167009758) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane.

Molecular Properties

Compound Name3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane
PubChem CID167009758
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane
SMILESC=C(CC1CC=CC(C)C1SC)C1OCCCC1C
InChIInChI=1S/C17H28OS/c1-12-8-6-10-18-16(12)14(3)11-15-9-5-7-13(2)17(15)19-4/h5,7,12-13,15-17H,3,6,8-11H2,1-2,4H3
InChIKeyKPJQEGRYSMZRSK-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane?
The IUPAC name of 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane (CID 167009758) is 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane.
What is the SMILES notation for 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane?
The canonical SMILES for 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane is C=C(CC1CC=CC(C)C1SC)C1OCCCC1C.
What is the InChIKey of 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane?
The InChIKey is KPJQEGRYSMZRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-12-8-6-10-18-16(12)14(3)11-15-9-5-7-13(2)17(15)19-4/h5,7,12-13,15-17H,3,6,8-11H2,1-2,4H3.
What are the key properties of 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane?
3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane has a molecular weight of 280.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(5-methyl-6-methylsulfanylcyclohex-3-en-1-yl)prop-1-en-2-yl]oxane is sourced from PubChem (CID 167009758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).