2-(cyclopentylsulfanylmethyl)-2-methyloxirane

C9H16OS — CID 66335387

IUPAC2-(cyclopentylsulfanylmethyl)-2-methyloxirane
SMILESCC1(CSC2CCCC2)CO1
InChIInChI=1S/C9H16OS/c1-9(6-10-9)7-11-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyDKSGKPCEQAEYDU-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds3

About 2-(cyclopentylsulfanylmethyl)-2-methyloxirane

2-(cyclopentylsulfanylmethyl)-2-methyloxirane (PubChem CID 66335387) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-2-methyloxirane
PubChem CID66335387
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-(cyclopentylsulfanylmethyl)-2-methyloxirane
SMILESCC1(CSC2CCCC2)CO1
InChIInChI=1S/C9H16OS/c1-9(6-10-9)7-11-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyDKSGKPCEQAEYDU-UHFFFAOYSA-N
XLogP2.45
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-2-methyloxirane?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-2-methyloxirane (CID 66335387) is 2-(cyclopentylsulfanylmethyl)-2-methyloxirane.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-2-methyloxirane?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-2-methyloxirane is CC1(CSC2CCCC2)CO1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-2-methyloxirane?
The InChIKey is DKSGKPCEQAEYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-9(6-10-9)7-11-8-4-2-3-5-8/h8H,2-7H2,1H3.
What are the key properties of 2-(cyclopentylsulfanylmethyl)-2-methyloxirane?
2-(cyclopentylsulfanylmethyl)-2-methyloxirane has a molecular weight of 172.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-2-methyloxirane is sourced from PubChem (CID 66335387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).