2-(prop-2-enyldisulfanyl)-1,3-benzothiazole

C10H9NS3 — CID 87074839

IUPAC2-(prop-2-enyldisulfanyl)-1,3-benzothiazole
SMILESC=CCSSc1nc2ccccc2s1
InChIInChI=1S/C10H9NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
InChIKeyBTIKOIUASQFSJD-UHFFFAOYSA-N
MW239.39 g/mol
LogP4.22
Rot. Bonds4

About 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole

2-(prop-2-enyldisulfanyl)-1,3-benzothiazole (PubChem CID 87074839) has the molecular formula C10H9NS3 and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(prop-2-enyldisulfanyl)-1,3-benzothiazole
PubChem CID87074839
Molecular FormulaC10H9NS3
Molecular Weight239.39 g/mol
Exact Mass238.99
IUPAC Name2-(prop-2-enyldisulfanyl)-1,3-benzothiazole
SMILESC=CCSSc1nc2ccccc2s1
InChIInChI=1S/C10H9NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
InChIKeyBTIKOIUASQFSJD-UHFFFAOYSA-N
XLogP4.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole (CID 87074839) is 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole is C=CCSSc1nc2ccccc2s1.
What is the InChIKey of 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole?
The InChIKey is BTIKOIUASQFSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2.
What are the key properties of 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole?
2-(prop-2-enyldisulfanyl)-1,3-benzothiazole has a molecular weight of 239.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enyldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 87074839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).