2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane

C21H32O2S — CID 22042324

IUPAC2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C21H32O2S/c1-2-3-4-5-9-12-21(22-16-17-23-21)20(13-14-20)15-18-24-19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3
InChIKeyLUPNXOYXUQYPOT-UHFFFAOYSA-N
MW348.55 g/mol
LogP6.05
Rot. Bonds11

About 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane

2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (PubChem CID 22042324) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
PubChem CID22042324
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C21H32O2S/c1-2-3-4-5-9-12-21(22-16-17-23-21)20(13-14-20)15-18-24-19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3
InChIKeyLUPNXOYXUQYPOT-UHFFFAOYSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The IUPAC name of 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (CID 22042324) is 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.
What is the SMILES notation for 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The canonical SMILES for 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is CCCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The InChIKey is LUPNXOYXUQYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S/c1-2-3-4-5-9-12-21(22-16-17-23-21)20(13-14-20)15-18-24-19-10-7-6-8-11-19/h6-8,10-11H,2-5,9,12-18H2,1H3.
What are the key properties of 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane has a molecular weight of 348.55 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is sourced from PubChem (CID 22042324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).