2-(pentylsulfanylmethyl)oxirane

C8H16OS — CID 12520691

IUPAC2-(pentylsulfanylmethyl)oxirane
SMILESCCCCCSCC1CO1
InChIInChI=1S/C8H16OS/c1-2-3-4-5-10-7-8-6-9-8/h8H,2-7H2,1H3
InChIKeyDKUIDGJUJHITHQ-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds6

About 2-(pentylsulfanylmethyl)oxirane

2-(pentylsulfanylmethyl)oxirane (PubChem CID 12520691) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)oxirane
PubChem CID12520691
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-(pentylsulfanylmethyl)oxirane
SMILESCCCCCSCC1CO1
InChIInChI=1S/C8H16OS/c1-2-3-4-5-10-7-8-6-9-8/h8H,2-7H2,1H3
InChIKeyDKUIDGJUJHITHQ-UHFFFAOYSA-N
XLogP2.31
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.31
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'}

Analyze 2-(pentylsulfanylmethyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(pentylsulfanylmethyl)oxirane?
The IUPAC name of 2-(pentylsulfanylmethyl)oxirane (CID 12520691) is 2-(pentylsulfanylmethyl)oxirane.
What is the SMILES notation for 2-(pentylsulfanylmethyl)oxirane?
The canonical SMILES for 2-(pentylsulfanylmethyl)oxirane is CCCCCSCC1CO1.
What is the InChIKey of 2-(pentylsulfanylmethyl)oxirane?
The InChIKey is DKUIDGJUJHITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-2-3-4-5-10-7-8-6-9-8/h8H,2-7H2,1H3.
What are the key properties of 2-(pentylsulfanylmethyl)oxirane?
2-(pentylsulfanylmethyl)oxirane has a molecular weight of 160.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)oxirane is sourced from PubChem (CID 12520691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).