(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C12H15NOS2 — CID 146162127

IUPAC(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCC1C2C=CC(C2)C1C(=O)N1CCSC1=S
InChIInChI=1S/C12H15NOS2/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3
InChIKeyYEBJCZZEDKJTQT-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.30
Rot. Bonds1

About (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 146162127) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID146162127
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESCC1C2C=CC(C2)C1C(=O)N1CCSC1=S
InChIInChI=1S/C12H15NOS2/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3
InChIKeyYEBJCZZEDKJTQT-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 146162127) is (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is CC1C2C=CC(C2)C1C(=O)N1CCSC1=S.
What is the InChIKey of (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is YEBJCZZEDKJTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3.
What are the key properties of (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 253.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 146162127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).