2-prop-2-enylsulfanyl-1,3-benzothiazole

C10H9NS2 — CID 2771902

IUPAC2-prop-2-enylsulfanyl-1,3-benzothiazole
SMILESC=CCSc1nc2ccccc2s1
InChIInChI=1S/C10H9NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
InChIKeyBBSXEAQRDHEFLL-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.57
Rot. Bonds3

About 2-prop-2-enylsulfanyl-1,3-benzothiazole

2-prop-2-enylsulfanyl-1,3-benzothiazole (PubChem CID 2771902) has the molecular formula C10H9NS2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-1,3-benzothiazole
PubChem CID2771902
Molecular FormulaC10H9NS2
Molecular Weight207.32 g/mol
Exact Mass207.02
IUPAC Name2-prop-2-enylsulfanyl-1,3-benzothiazole
SMILESC=CCSc1nc2ccccc2s1
InChIInChI=1S/C10H9NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
InChIKeyBBSXEAQRDHEFLL-UHFFFAOYSA-N
XLogP3.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-prop-2-enylsulfanyl-1,3-benzothiazole (CID 2771902) is 2-prop-2-enylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-prop-2-enylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-prop-2-enylsulfanyl-1,3-benzothiazole is C=CCSc1nc2ccccc2s1.
What is the InChIKey of 2-prop-2-enylsulfanyl-1,3-benzothiazole?
The InChIKey is BBSXEAQRDHEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2.
What are the key properties of 2-prop-2-enylsulfanyl-1,3-benzothiazole?
2-prop-2-enylsulfanyl-1,3-benzothiazole has a molecular weight of 207.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 2771902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).