2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole

C12H13NS3 — CID 59008381

IUPAC2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
SMILESC=CC(CC)SSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS3/c1-3-9(4-2)15-16-12-13-10-7-5-6-8-11(10)14-12/h3,5-9H,1,4H2,2H3
InChIKeyNMYCLRALTLURRX-UHFFFAOYSA-N
MW267.44 g/mol
LogP5.00
Rot. Bonds5

About 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole

2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole (PubChem CID 59008381) has the molecular formula C12H13NS3 and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
PubChem CID59008381
Molecular FormulaC12H13NS3
Molecular Weight267.44 g/mol
Exact Mass267.02
IUPAC Name2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
SMILESC=CC(CC)SSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS3/c1-3-9(4-2)15-16-12-13-10-7-5-6-8-11(10)14-12/h3,5-9H,1,4H2,2H3
InChIKeyNMYCLRALTLURRX-UHFFFAOYSA-N
XLogP5.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole
CID 25179061
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole (CID 59008381) is 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole is C=CC(CC)SSc1nc2ccccc2s1.
What is the InChIKey of 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is NMYCLRALTLURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS3/c1-3-9(4-2)15-16-12-13-10-7-5-6-8-11(10)14-12/h3,5-9H,1,4H2,2H3.
What are the key properties of 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole?
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole has a molecular weight of 267.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 59008381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).