1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid

C13H19NO2S — CID 90978896

IUPAC1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid
SMILESCCCC(=C1CC(C#N)(CC2CC2)C1)S(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-3-12(17(15)16)11-7-13(8-11,9-14)6-10-4-5-10/h10H,2-8H2,1H3,(H,15,16)/b12-11-
InChIKeyIVIDTCVEQCTMQL-QXMHVHEDSA-N
MW253.37 g/mol
LogP3.37
Rot. Bonds5

About 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid

1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid (PubChem CID 90978896) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid.

Molecular Properties

Compound Name1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid
PubChem CID90978896
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid
SMILESCCCC(=C1CC(C#N)(CC2CC2)C1)S(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-3-12(17(15)16)11-7-13(8-11,9-14)6-10-4-5-10/h10H,2-8H2,1H3,(H,15,16)/b12-11-
InChIKeyIVIDTCVEQCTMQL-QXMHVHEDSA-N
XLogP3.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid?
The IUPAC name of 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid (CID 90978896) is 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid.
What is the SMILES notation for 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid?
The canonical SMILES for 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid is CCCC(=C1CC(C#N)(CC2CC2)C1)S(=O)O.
What is the InChIKey of 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid?
The InChIKey is IVIDTCVEQCTMQL-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-12(17(15)16)11-7-13(8-11,9-14)6-10-4-5-10/h10H,2-8H2,1H3,(H,15,16)/b12-11-.
What are the key properties of 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid?
1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid has a molecular weight of 253.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-3-(cyclopropylmethyl)cyclobutylidene]butane-1-sulfinic acid is sourced from PubChem (CID 90978896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).