2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate

C15H28O2S — CID 575688

IUPAC2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate
SMILESCCCCCC1CC1C(=O)OCCSCCCC
InChIInChI=1S/C15H28O2S/c1-3-5-7-8-13-12-14(13)15(16)17-9-11-18-10-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyURFDAKSUZREPLB-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.28
Rot. Bonds11

About 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate

2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate (PubChem CID 575688) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate
PubChem CID575688
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate
SMILESCCCCCC1CC1C(=O)OCCSCCCC
InChIInChI=1S/C15H28O2S/c1-3-5-7-8-13-12-14(13)15(16)17-9-11-18-10-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyURFDAKSUZREPLB-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.28
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-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate?
The IUPAC name of 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate (CID 575688) is 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate?
The canonical SMILES for 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate is CCCCCC1CC1C(=O)OCCSCCCC.
What is the InChIKey of 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate?
The InChIKey is URFDAKSUZREPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-3-5-7-8-13-12-14(13)15(16)17-9-11-18-10-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate?
2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate has a molecular weight of 272.45 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethyl 2-pentylcyclopropane-1-carboxylate is sourced from PubChem (CID 575688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).