1,3-benzothiazol-2-yl cyanomethanedithioate

C9H4N2S3 — CID 14937961

IUPAC1,3-benzothiazol-2-yl cyanomethanedithioate
SMILESN#CC(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C9H4N2S3/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H
InChIKeyPFOBKTVWDMHBPL-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.24
Rot. Bonds1

About 1,3-benzothiazol-2-yl cyanomethanedithioate

1,3-benzothiazol-2-yl cyanomethanedithioate (PubChem CID 14937961) has the molecular formula C9H4N2S3 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl cyanomethanedithioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl cyanomethanedithioate
PubChem CID14937961
Molecular FormulaC9H4N2S3
Molecular Weight236.35 g/mol
Exact Mass235.95
IUPAC Name1,3-benzothiazol-2-yl cyanomethanedithioate
SMILESN#CC(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C9H4N2S3/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H
InChIKeyPFOBKTVWDMHBPL-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 2818181
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl cyanomethanedithioate?
The IUPAC name of 1,3-benzothiazol-2-yl cyanomethanedithioate (CID 14937961) is 1,3-benzothiazol-2-yl cyanomethanedithioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl cyanomethanedithioate?
The canonical SMILES for 1,3-benzothiazol-2-yl cyanomethanedithioate is N#CC(=S)Sc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl cyanomethanedithioate?
The InChIKey is PFOBKTVWDMHBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2S3/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H.
What are the key properties of 1,3-benzothiazol-2-yl cyanomethanedithioate?
1,3-benzothiazol-2-yl cyanomethanedithioate has a molecular weight of 236.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl cyanomethanedithioate is sourced from PubChem (CID 14937961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).