2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole

C8H8ClN2PS2 — CID 12516348

IUPAC2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole
SMILESCSC1=NN(c2ccccc2)P(Cl)S1
InChIInChI=1S/C8H8ClN2PS2/c1-13-8-10-11(12(9)14-8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXVHNSVMYFKDTIH-UHFFFAOYSA-N
MW262.73 g/mol
LogP4.34
Rot. Bonds1

About 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole

2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole (PubChem CID 12516348) has the molecular formula C8H8ClN2PS2 and a molecular weight of 262.73 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole
PubChem CID12516348
Molecular FormulaC8H8ClN2PS2
Molecular Weight262.73 g/mol
Exact Mass261.96
IUPAC Name2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole
SMILESCSC1=NN(c2ccccc2)P(Cl)S1
InChIInChI=1S/C8H8ClN2PS2/c1-13-8-10-11(12(9)14-8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXVHNSVMYFKDTIH-UHFFFAOYSA-N
XLogP4.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(methylsulfanyl)-N-phenylmethanimine
CID 519605
2-Chloro-5-ethyl-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761698
5-Methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134891298
3-chloro-5-methyl-2-phenyl-4H-diazaphosphole
CID 15445908
1,3,4-Thiadiazole-2(3H)-thione, 5-(methylthio)-3-phenyl-
CID 12263377
5-methylsulfanyl-3-phenyl-2H-1,3,4-thiadiazole
CID 20296820
N,N-diethyl-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-2-amine
CID 12516349
2-Chloro-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3,4,2lambda5-thiadiazaphosphole
CID 12516369
5-methylsulfanyl-3-phenyl-N,N-di(propan-2-yl)-1,3,4,2-thiadiazaphosphol-2-amine
CID 15761682
N,N-diethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3,4,2lambda5-thiadiazaphosphol-2-amine
CID 15761707
5-Methylsulfanyl-3-phenylthiatriazol-3-ium
CID 21625938
CID 101704855
CID 101704855

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole?
The IUPAC name of 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole (CID 12516348) is 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole?
The canonical SMILES for 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole is CSC1=NN(c2ccccc2)P(Cl)S1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole?
The InChIKey is XVHNSVMYFKDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN2PS2/c1-13-8-10-11(12(9)14-8)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole?
2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole has a molecular weight of 262.73 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphole is sourced from PubChem (CID 12516348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).