2-(propylsulfanylmethyl)oxirane

C6H12OS — CID 12520690

IUPAC2-(propylsulfanylmethyl)oxirane
SMILESCCCSCC1CO1
InChIInChI=1S/C6H12OS/c1-2-3-8-5-6-4-7-6/h6H,2-5H2,1H3
InChIKeyPVCDBHRSMZPIKR-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds4

About 2-(propylsulfanylmethyl)oxirane

2-(propylsulfanylmethyl)oxirane (PubChem CID 12520690) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)oxirane
PubChem CID12520690
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-(propylsulfanylmethyl)oxirane
SMILESCCCSCC1CO1
InChIInChI=1S/C6H12OS/c1-2-3-8-5-6-4-7-6/h6H,2-5H2,1H3
InChIKeyPVCDBHRSMZPIKR-UHFFFAOYSA-N
XLogP1.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)oxirane?
The IUPAC name of 2-(propylsulfanylmethyl)oxirane (CID 12520690) is 2-(propylsulfanylmethyl)oxirane.
What is the SMILES notation for 2-(propylsulfanylmethyl)oxirane?
The canonical SMILES for 2-(propylsulfanylmethyl)oxirane is CCCSCC1CO1.
What is the InChIKey of 2-(propylsulfanylmethyl)oxirane?
The InChIKey is PVCDBHRSMZPIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-3-8-5-6-4-7-6/h6H,2-5H2,1H3.
What are the key properties of 2-(propylsulfanylmethyl)oxirane?
2-(propylsulfanylmethyl)oxirane has a molecular weight of 132.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)oxirane is sourced from PubChem (CID 12520690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).