2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide

C7H12OS2 — CID 151408449

IUPAC2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide
SMILESCCC1SC1CC1CS1=O
InChIInChI=1S/C7H12OS2/c1-2-6-7(9-6)3-5-4-10(5)8/h5-7H,2-4H2,1H3
InChIKeyOXZMKPSRDFQONG-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.40
Rot. Bonds3

About 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide

2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide (PubChem CID 151408449) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide
PubChem CID151408449
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide
SMILESCCC1SC1CC1CS1=O
InChIInChI=1S/C7H12OS2/c1-2-6-7(9-6)3-5-4-10(5)8/h5-7H,2-4H2,1H3
InChIKeyOXZMKPSRDFQONG-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.40
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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Related Compounds

2-Methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane
CID 17781141
2-Methyl-3-[2-(thiiran-2-yl)ethyl]thiirane
CID 22238738
2-Pentylthiirane 1-oxide
CID 88326759
2,3-Diethylthiirane 1-oxide
CID 89048110
2-(Thiiran-2-ylmethyl)thiirane 1-oxide
CID 150057657
2-[3-(3-Methylthiiran-2-yl)thiiran-2-yl]thiirane 1-oxide
CID 150079382
2-[2-(Thiiran-2-yl)ethyl]thiirane 1-oxide
CID 150085513
2-[[3-(Thiiran-2-yl)thiiran-2-yl]methyl]thiirane 1-oxide
CID 150402232
2-[(3-Methylthiiran-2-yl)methyl]thiirane 1-oxide
CID 150681285
2-(3-Methylthiiran-2-yl)thiirane 1-oxide
CID 150711164
2-[3-(Thiiran-2-ylmethyl)thiiran-2-yl]thiirane 1-oxide
CID 151266161
2-(3-Propylthiiran-2-yl)thiirane 1-oxide
CID 151331835

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide?
The IUPAC name of 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide (CID 151408449) is 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide.
What is the SMILES notation for 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide?
The canonical SMILES for 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide is CCC1SC1CC1CS1=O.
What is the InChIKey of 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide?
The InChIKey is OXZMKPSRDFQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-6-7(9-6)3-5-4-10(5)8/h5-7H,2-4H2,1H3.
What are the key properties of 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide?
2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide has a molecular weight of 176.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylthiiran-2-yl)methyl]thiirane 1-oxide is sourced from PubChem (CID 151408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).