3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate

C9H6NOS2- — CID 21033000

IUPAC3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate
SMILES[O-]c1cn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C9H7NOS2/c11-8-6-10(9(12)13-8)7-4-2-1-3-5-7/h1-6,11H/p-1
InChIKeyLEGHSJREBQMPAS-UHFFFAOYSA-M
MW208.29 g/mol
LogP2.34
Rot. Bonds1

About 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate

3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate (PubChem CID 21033000) has the molecular formula C9H6NOS2- and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate
PubChem CID21033000
Molecular FormulaC9H6NOS2-
Molecular Weight208.29 g/mol
Exact Mass207.99
IUPAC Name3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate
SMILES[O-]c1cn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C9H7NOS2/c11-8-6-10(9(12)13-8)7-4-2-1-3-5-7/h1-6,11H/p-1
InChIKeyLEGHSJREBQMPAS-UHFFFAOYSA-M
XLogP2.34
TPSA27.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl(phenyl)carbamodithioic acid
CID 11117198
Lead(2+) ethylphenyldithiocarbamate
CID 25678
3-Phenyl-2-thiazolidinethione
CID 275673
Cyanomethyl N-methyl-N-phenylcarbamodithioate
CID 11543110
4-methyl-3-phenyl-1,3-thiazole-2(3H)-thione
CID 240712
carbamodithioic acid, ethylphenyl-, sodium salt
CID 23666483
1-Phenylpyrrolidine-2-thione
CID 600677
N-Methyl-N-phenylcarbamodithioic acid
CID 411265
Carbamodithioic acid, methylphenyl-, methyl ester
CID 10888869
3-Phenyl-1,3-thiazinane-2-thione
CID 326035
N-methyl-N-phenylethanethioamide
CID 3704049
methyl N-phenyl-N-propylcarbamodithioate
CID 131856383

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate?
The IUPAC name of 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate (CID 21033000) is 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate?
The canonical SMILES for 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate is [O-]c1cn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate?
The InChIKey is LEGHSJREBQMPAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NOS2/c11-8-6-10(9(12)13-8)7-4-2-1-3-5-7/h1-6,11H/p-1.
What are the key properties of 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate?
3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate has a molecular weight of 208.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-1,3-thiazol-5-olate is sourced from PubChem (CID 21033000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).