sulfanyl 2-methylcyclobutene-1-carboxylate

C6H8O2S — CID 91053369

IUPACsulfanyl 2-methylcyclobutene-1-carboxylate
SMILESCC1=C(C(=O)OS)CC1
InChIInChI=1S/C6H8O2S/c1-4-2-3-5(4)6(7)8-9/h9H,2-3H2,1H3
InChIKeyVHNGDDWYZIWXON-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.48
Rot. Bonds1

About sulfanyl 2-methylcyclobutene-1-carboxylate

sulfanyl 2-methylcyclobutene-1-carboxylate (PubChem CID 91053369) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is sulfanyl 2-methylcyclobutene-1-carboxylate.

Molecular Properties

Compound Namesulfanyl 2-methylcyclobutene-1-carboxylate
PubChem CID91053369
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Namesulfanyl 2-methylcyclobutene-1-carboxylate
SMILESCC1=C(C(=O)OS)CC1
InChIInChI=1S/C6H8O2S/c1-4-2-3-5(4)6(7)8-9/h9H,2-3H2,1H3
InChIKeyVHNGDDWYZIWXON-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl cyclobut-1-ene-1,2-dicarboxylate
CID 317455
Methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
2-Methylcyclobut-1-ene-1-carboxylic acid
CID 21615772
Disodium;cyclobutene-1,2-dicarboxylate
CID 88085913
(Z)-2,3-dibutylbut-2-enedioate;lead(2+)
CID 88732061
ZINC cyclobutene-1,2-dicarboxylate
CID 88825628
2,3-Dibutylhept-2-enoate
CID 18799146
(Z)-2,3-dibutylbut-2-enedioate
CID 21225748
(Z)-2-butyl-3-methylbut-2-enedioate
CID 22646092
(2-Methylcyclobutene-1-carbonyl) 2-methylcyclobutene-1-carboxylate
CID 87195704
(E)-2,3-dibutylbut-2-enedioate
CID 90487434

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-methylcyclobutene-1-carboxylate?
The IUPAC name of sulfanyl 2-methylcyclobutene-1-carboxylate (CID 91053369) is sulfanyl 2-methylcyclobutene-1-carboxylate.
What is the SMILES notation for sulfanyl 2-methylcyclobutene-1-carboxylate?
The canonical SMILES for sulfanyl 2-methylcyclobutene-1-carboxylate is CC1=C(C(=O)OS)CC1.
What is the InChIKey of sulfanyl 2-methylcyclobutene-1-carboxylate?
The InChIKey is VHNGDDWYZIWXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-4-2-3-5(4)6(7)8-9/h9H,2-3H2,1H3.
What are the key properties of sulfanyl 2-methylcyclobutene-1-carboxylate?
sulfanyl 2-methylcyclobutene-1-carboxylate has a molecular weight of 144.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-methylcyclobutene-1-carboxylate is sourced from PubChem (CID 91053369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).