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

C19H28O2S — CID 22042464

IUPAC2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C19H28O2S/c1-2-3-7-10-19(20-14-15-21-19)18(11-12-18)13-16-22-17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3
InChIKeyBRVJCXIYQVJBPR-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.27
Rot. Bonds9

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

2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (PubChem CID 22042464) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
PubChem CID22042464
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C19H28O2S/c1-2-3-7-10-19(20-14-15-21-19)18(11-12-18)13-16-22-17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3
InChIKeyBRVJCXIYQVJBPR-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.27
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-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The IUPAC name of 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (CID 22042464) is 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.
What is the SMILES notation for 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The canonical SMILES for 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is CCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The InChIKey is BRVJCXIYQVJBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-3-7-10-19(20-14-15-21-19)18(11-12-18)13-16-22-17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3.
What are the key properties of 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane has a molecular weight of 320.50 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is sourced from PubChem (CID 22042464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).