2-(3-prop-2-enylsulfanylpropyl)oxirane

C8H14OS — CID 130595382

IUPAC2-(3-prop-2-enylsulfanylpropyl)oxirane
SMILESC=CCSCCCC1CO1
InChIInChI=1S/C8H14OS/c1-2-5-10-6-3-4-8-7-9-8/h2,8H,1,3-7H2
InChIKeyGBGJBQBABKEJAS-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.08
Rot. Bonds6

About 2-(3-prop-2-enylsulfanylpropyl)oxirane

2-(3-prop-2-enylsulfanylpropyl)oxirane (PubChem CID 130595382) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-(3-prop-2-enylsulfanylpropyl)oxirane.

Molecular Properties

Compound Name2-(3-prop-2-enylsulfanylpropyl)oxirane
PubChem CID130595382
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-(3-prop-2-enylsulfanylpropyl)oxirane
SMILESC=CCSCCCC1CO1
InChIInChI=1S/C8H14OS/c1-2-5-10-6-3-4-8-7-9-8/h2,8H,1,3-7H2
InChIKeyGBGJBQBABKEJAS-UHFFFAOYSA-N
XLogP2.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxirane, [(2-propenylthio)methyl]-
CID 12244211
2-[3-[(E)-prop-1-enoxy]propyl]thiirane
CID 176604691
2-(Prop-2-enylsulfanylmethyl)oxolane
CID 3652517
2-Methyl-3-prop-2-enylsulfanyloxolane
CID 126992315
(2S)-2-(prop-2-enylsulfanylmethyl)oxirane
CID 130507887
(2R)-2-(prop-2-enylsulfanylmethyl)oxirane
CID 130507888

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enylsulfanylpropyl)oxirane?
The IUPAC name of 2-(3-prop-2-enylsulfanylpropyl)oxirane (CID 130595382) is 2-(3-prop-2-enylsulfanylpropyl)oxirane.
What is the SMILES notation for 2-(3-prop-2-enylsulfanylpropyl)oxirane?
The canonical SMILES for 2-(3-prop-2-enylsulfanylpropyl)oxirane is C=CCSCCCC1CO1.
What is the InChIKey of 2-(3-prop-2-enylsulfanylpropyl)oxirane?
The InChIKey is GBGJBQBABKEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-5-10-6-3-4-8-7-9-8/h2,8H,1,3-7H2.
What are the key properties of 2-(3-prop-2-enylsulfanylpropyl)oxirane?
2-(3-prop-2-enylsulfanylpropyl)oxirane has a molecular weight of 158.27 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enylsulfanylpropyl)oxirane is sourced from PubChem (CID 130595382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).