5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

C8H8N2PS2+ — CID 134891299

IUPAC5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESCSc1n[n+](-c2ccccc2)ps1
InChIInChI=1S/C8H8N2PS2/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyUYURCVRRSCQVCM-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.72
Rot. Bonds2

About 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (PubChem CID 134891299) has the molecular formula C8H8N2PS2+ and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.

Molecular Properties

Compound Name5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
PubChem CID134891299
Molecular FormulaC8H8N2PS2+
Molecular Weight227.27 g/mol
Exact Mass226.99
IUPAC Name5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESCSc1n[n+](-c2ccccc2)ps1
InChIInChI=1S/C8H8N2PS2/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyUYURCVRRSCQVCM-UHFFFAOYSA-N
XLogP2.72
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943731
N-(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)benzamide
CID 2761299
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
CID 13443963
5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
CID 10357962
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
CID 7092391
5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
(E)-4-hydroxy-3-(3-phenylthiatriazol-3-ium-5-yl)pent-3-en-2-one
CID 137322816

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The IUPAC name of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (CID 134891299) is 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.
What is the SMILES notation for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The canonical SMILES for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is CSc1n[n+](-c2ccccc2)ps1.
What is the InChIKey of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The InChIKey is UYURCVRRSCQVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2PS2/c1-12-8-9-10(11-13-8)7-5-3-2-4-6-7/h2-6H,1H3/q+1.
What are the key properties of 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium has a molecular weight of 227.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is sourced from PubChem (CID 134891299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).