2-(hexylsulfanylmethyl)oxirane

C9H18OS — CID 12520692

IUPAC2-(hexylsulfanylmethyl)oxirane
SMILESCCCCCCSCC1CO1
InChIInChI=1S/C9H18OS/c1-2-3-4-5-6-11-8-9-7-10-9/h9H,2-8H2,1H3
InChIKeyZFPBDOPLRSHWHV-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.70
Rot. Bonds7

About 2-(hexylsulfanylmethyl)oxirane

2-(hexylsulfanylmethyl)oxirane (PubChem CID 12520692) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-(hexylsulfanylmethyl)oxirane.

Molecular Properties

Compound Name2-(hexylsulfanylmethyl)oxirane
PubChem CID12520692
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-(hexylsulfanylmethyl)oxirane
SMILESCCCCCCSCC1CO1
InChIInChI=1S/C9H18OS/c1-2-3-4-5-6-11-8-9-7-10-9/h9H,2-8H2,1H3
InChIKeyZFPBDOPLRSHWHV-UHFFFAOYSA-N
XLogP2.70
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.70
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-(hexylsulfanylmethyl)oxirane?
The IUPAC name of 2-(hexylsulfanylmethyl)oxirane (CID 12520692) is 2-(hexylsulfanylmethyl)oxirane.
What is the SMILES notation for 2-(hexylsulfanylmethyl)oxirane?
The canonical SMILES for 2-(hexylsulfanylmethyl)oxirane is CCCCCCSCC1CO1.
What is the InChIKey of 2-(hexylsulfanylmethyl)oxirane?
The InChIKey is ZFPBDOPLRSHWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-2-3-4-5-6-11-8-9-7-10-9/h9H,2-8H2,1H3.
What are the key properties of 2-(hexylsulfanylmethyl)oxirane?
2-(hexylsulfanylmethyl)oxirane has a molecular weight of 174.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylsulfanylmethyl)oxirane is sourced from PubChem (CID 12520692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).