3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial

C10H8INS3 — CID 54053495

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
SMILESS=CC(I)CSc1nc2ccccc2s1
InChIInChI=1S/C10H8INS3/c11-7(5-13)6-14-10-12-8-3-1-2-4-9(8)15-10/h1-5,7H,6H2
InChIKeyTZKGKKFTBMPGCP-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.19
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial

3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial (PubChem CID 54053495) has the molecular formula C10H8INS3 and a molecular weight of 365.29 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
PubChem CID54053495
Molecular FormulaC10H8INS3
Molecular Weight365.29 g/mol
Exact Mass364.89
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
SMILESS=CC(I)CSc1nc2ccccc2s1
InChIInChI=1S/C10H8INS3/c11-7(5-13)6-14-10-12-8-3-1-2-4-9(8)15-10/h1-5,7H,6H2
InChIKeyTZKGKKFTBMPGCP-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
CID 141352310
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial (CID 54053495) is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial is S=CC(I)CSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial?
The InChIKey is TZKGKKFTBMPGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INS3/c11-7(5-13)6-14-10-12-8-3-1-2-4-9(8)15-10/h1-5,7H,6H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial?
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial has a molecular weight of 365.29 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial is sourced from PubChem (CID 54053495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).