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

C20H30O2S — CID 22042373

IUPAC2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C20H30O2S/c1-2-3-4-8-11-20(21-15-16-22-20)19(12-13-19)14-17-23-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3
InChIKeyDCUALNOEGSAGNP-UHFFFAOYSA-N
MW334.52 g/mol
LogP5.66
Rot. Bonds10

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

2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (PubChem CID 22042373) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
PubChem CID22042373
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Name2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C20H30O2S/c1-2-3-4-8-11-20(21-15-16-22-20)19(12-13-19)14-17-23-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3
InChIKeyDCUALNOEGSAGNP-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.66
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-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The IUPAC name of 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (CID 22042373) is 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.
What is the SMILES notation for 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The canonical SMILES for 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is CCCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The InChIKey is DCUALNOEGSAGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-2-3-4-8-11-20(21-15-16-22-20)19(12-13-19)14-17-23-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3.
What are the key properties of 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane has a molecular weight of 334.52 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is sourced from PubChem (CID 22042373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).