1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)

C20H16N2O2S6 — CID 88662627

IUPAC1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
SMILESCSc1cccc2sc(SC(=O)CCC(=O)Sc3nc4c(SC)cccc4s3)nc12
InChIInChI=1S/C20H16N2O2S6/c1-25-11-5-3-7-13-17(11)21-19(27-13)29-15(23)9-10-16(24)30-20-22-18-12(26-2)6-4-8-14(18)28-20/h3-8H,9-10H2,1-2H3
InChIKeyIHHFRRLFHBUZDO-UHFFFAOYSA-N
MW508.76 g/mol
LogP7.07
Rot. Bonds7

About 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)

1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate) (PubChem CID 88662627) has the molecular formula C20H16N2O2S6 and a molecular weight of 508.76 g/mol. Its IUPAC name is 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate).

Molecular Properties

Compound Name1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
PubChem CID88662627
Molecular FormulaC20H16N2O2S6
Molecular Weight508.76 g/mol
Exact Mass507.95
IUPAC Name1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
SMILESCSc1cccc2sc(SC(=O)CCC(=O)Sc3nc4c(SC)cccc4s3)nc12
InChIInChI=1S/C20H16N2O2S6/c1-25-11-5-3-7-13-17(11)21-19(27-13)29-15(23)9-10-16(24)30-20-22-18-12(26-2)6-4-8-14(18)28-20/h3-8H,9-10H2,1-2H3
InChIKeyIHHFRRLFHBUZDO-UHFFFAOYSA-N
XLogP7.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
CID 121081224
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)?
The IUPAC name of 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate) (CID 88662627) is 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate).
What is the SMILES notation for 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)?
The canonical SMILES for 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate) is CSc1cccc2sc(SC(=O)CCC(=O)Sc3nc4c(SC)cccc4s3)nc12.
What is the InChIKey of 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)?
The InChIKey is IHHFRRLFHBUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S6/c1-25-11-5-3-7-13-17(11)21-19(27-13)29-15(23)9-10-16(24)30-20-22-18-12(26-2)6-4-8-14(18)28-20/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)?
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate) has a molecular weight of 508.76 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate) is sourced from PubChem (CID 88662627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).