2-methylthiirene 1-oxide

C3H4OS — CID 70525638

IUPAC2-methylthiirene 1-oxide
SMILESCC1=CS1=O
InChIInChI=1S/C3H4OS/c1-3-2-5(3)4/h2H,1H3
InChIKeyVHGCWGXHKGDEQH-UHFFFAOYSA-N
MW88.13 g/mol
LogP0.61
Rot. Bonds

About 2-methylthiirene 1-oxide

2-methylthiirene 1-oxide (PubChem CID 70525638) has the molecular formula C3H4OS and a molecular weight of 88.13 g/mol. Its IUPAC name is 2-methylthiirene 1-oxide.

Molecular Properties

Compound Name2-methylthiirene 1-oxide
PubChem CID70525638
Molecular FormulaC3H4OS
Molecular Weight88.13 g/mol
Exact Mass88.00
IUPAC Name2-methylthiirene 1-oxide
SMILESCC1=CS1=O
InChIInChI=1S/C3H4OS/c1-3-2-5(3)4/h2H,1H3
InChIKeyVHGCWGXHKGDEQH-UHFFFAOYSA-N
XLogP0.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.13
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58746777
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CID 79414220
4,5-dimethyl-1-oxo-1,2-thiazol-3-amine
CID 163514047
2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione
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cyclohexa-2,5-diene-1,4-dione;propan-2-amine
CID 175470466
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83048876
2,6-diethyl-4-methylbenzenediazonium
CID 20674062
5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione
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CID 162088075

Frequently Asked Questions

What is the IUPAC name of 2-methylthiirene 1-oxide?
The IUPAC name of 2-methylthiirene 1-oxide (CID 70525638) is 2-methylthiirene 1-oxide.
What is the SMILES notation for 2-methylthiirene 1-oxide?
The canonical SMILES for 2-methylthiirene 1-oxide is CC1=CS1=O.
What is the InChIKey of 2-methylthiirene 1-oxide?
The InChIKey is VHGCWGXHKGDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4OS/c1-3-2-5(3)4/h2H,1H3.
What are the key properties of 2-methylthiirene 1-oxide?
2-methylthiirene 1-oxide has a molecular weight of 88.13 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiirene 1-oxide is sourced from PubChem (CID 70525638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).