2-benzyl-1,3-thiazole-4,5-dithiol

C10H9NS3 — CID 56999132

IUPAC2-benzyl-1,3-thiazole-4,5-dithiol
SMILESSc1nc(Cc2ccccc2)sc1S
InChIInChI=1S/C10H9NS3/c12-9-10(13)14-8(11-9)6-7-4-2-1-3-5-7/h1-5,12-13H,6H2
InChIKeyMELQILHVEUWZNI-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.31
Rot. Bonds2

About 2-benzyl-1,3-thiazole-4,5-dithiol

2-benzyl-1,3-thiazole-4,5-dithiol (PubChem CID 56999132) has the molecular formula C10H9NS3 and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-benzyl-1,3-thiazole-4,5-dithiol.

Molecular Properties

Compound Name2-benzyl-1,3-thiazole-4,5-dithiol
PubChem CID56999132
Molecular FormulaC10H9NS3
Molecular Weight239.39 g/mol
Exact Mass238.99
IUPAC Name2-benzyl-1,3-thiazole-4,5-dithiol
SMILESSc1nc(Cc2ccccc2)sc1S
InChIInChI=1S/C10H9NS3/c12-9-10(13)14-8(11-9)6-7-4-2-1-3-5-7/h1-5,12-13H,6H2
InChIKeyMELQILHVEUWZNI-UHFFFAOYSA-N
XLogP3.31
TPSA12.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)methanethiol
CID 39099745
(2-benzyl-5-methyl-1,3-thiazol-4-yl)hydrazine
CID 91125977
2-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethanol
CID 83292082
(2-benzyl-4-tert-butyl-1,3-thiazol-5-yl)methanamine
CID 82438449
phenyl(113C)methylbenzene
CID 11194569
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)propan-2-amine
CID 82436095
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
5-benzyl-1,2,4-thiadiazole
CID 123702348
2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428384
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098907
[2-benzyl-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440089

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-thiazole-4,5-dithiol?
The IUPAC name of 2-benzyl-1,3-thiazole-4,5-dithiol (CID 56999132) is 2-benzyl-1,3-thiazole-4,5-dithiol.
What is the SMILES notation for 2-benzyl-1,3-thiazole-4,5-dithiol?
The canonical SMILES for 2-benzyl-1,3-thiazole-4,5-dithiol is Sc1nc(Cc2ccccc2)sc1S.
What is the InChIKey of 2-benzyl-1,3-thiazole-4,5-dithiol?
The InChIKey is MELQILHVEUWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS3/c12-9-10(13)14-8(11-9)6-7-4-2-1-3-5-7/h1-5,12-13H,6H2.
What are the key properties of 2-benzyl-1,3-thiazole-4,5-dithiol?
2-benzyl-1,3-thiazole-4,5-dithiol has a molecular weight of 239.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-thiazole-4,5-dithiol is sourced from PubChem (CID 56999132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).