[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone

C12H11N2O2PS3 — CID 138630627

IUPAC[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone
SMILESCc1cc(CSc2n[nH]c(=S)s2)cc(C)c1C(=O)P=O
InChIInChI=1S/C12H11N2O2PS3/c1-6-3-8(4-7(2)9(6)10(15)17-16)5-19-12-14-13-11(18)20-12/h3-4H,5H2,1-2H3,(H,13,18)
InChIKeyILLCCDBQDYWDMD-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.54
Rot. Bonds5

About [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone

[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone (PubChem CID 138630627) has the molecular formula C12H11N2O2PS3 and a molecular weight of 342.41 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone
PubChem CID138630627
Molecular FormulaC12H11N2O2PS3
Molecular Weight342.41 g/mol
Exact Mass341.97
IUPAC Name[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone
SMILESCc1cc(CSc2n[nH]c(=S)s2)cc(C)c1C(=O)P=O
InChIInChI=1S/C12H11N2O2PS3/c1-6-3-8(4-7(2)9(6)10(15)17-16)5-19-12-14-13-11(18)20-12/h3-4H,5H2,1-2H3,(H,13,18)
InChIKeyILLCCDBQDYWDMD-UHFFFAOYSA-N
XLogP4.54
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone?
The IUPAC name of [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone (CID 138630627) is [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone.
What is the SMILES notation for [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone?
The canonical SMILES for [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone is Cc1cc(CSc2n[nH]c(=S)s2)cc(C)c1C(=O)P=O.
What is the InChIKey of [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone?
The InChIKey is ILLCCDBQDYWDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O2PS3/c1-6-3-8(4-7(2)9(6)10(15)17-16)5-19-12-14-13-11(18)20-12/h3-4H,5H2,1-2H3,(H,13,18).
What are the key properties of [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone?
[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone has a molecular weight of 342.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone is sourced from PubChem (CID 138630627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).