3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole

C9H8ClNS3 — CID 10106747

IUPAC3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole
SMILESCSC1SN=C(c2ccc(Cl)cc2)S1
InChIInChI=1S/C9H8ClNS3/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6/h2-5,9H,1H3
InChIKeyVHJXZKNTYTZUEO-UHFFFAOYSA-N
MW261.82 g/mol
LogP4.13
Rot. Bonds2

About 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole

3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole (PubChem CID 10106747) has the molecular formula C9H8ClNS3 and a molecular weight of 261.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole
PubChem CID10106747
Molecular FormulaC9H8ClNS3
Molecular Weight261.82 g/mol
Exact Mass260.95
IUPAC Name3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole
SMILESCSC1SN=C(c2ccc(Cl)cc2)S1
InChIInChI=1S/C9H8ClNS3/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6/h2-5,9H,1H3
InChIKeyVHJXZKNTYTZUEO-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4'-Chlorophenyl)-2-methyl-1,3-dithiolane
CID 22739
2-(4-Chlorophenyl)-4,5-dihydrothiazole
CID 202677
N-(2-(Ethylthio)ethyl)-p-chlorobenzylidenimine
CID 52323
Thiazole, 4,5-dihydro-2-(2-(4-chlorophenyl)ethenyl)-4,4-dimethyl-
CID 6445972
Thiazolium, 4,5-dihydro-2-(4-chlorophenyl)-3-methyl-, iodide
CID 13425515
Methyl 4-chlorobenzenecarboximidothioate
CID 2777318
1-[Bis(ethylsulfanyl)methyl]-4-chlorobenzene
CID 237751
3-(4-Chlorophenyl)-1,4,2-dithiazole-5-thione
CID 15576037
1-[2,2-Bis(ethylsulfanyl)ethenyl]-4-chlorobenzene
CID 135085786
2-Bromo-5-(4-chlorophenyl)-1-(difluoromethylsulfanyl)-1,3,4-thiadiazol-1-ium
CID 162542643
2-(4-Chlorophenyl)-2-ethyl-1,3-dithiolane
CID 237168
Methyl 4-chlorobenzene-1-carboximidothioate hydroiodide
CID 2777317

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole (CID 10106747) is 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole is CSC1SN=C(c2ccc(Cl)cc2)S1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole?
The InChIKey is VHJXZKNTYTZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS3/c1-12-9-13-8(11-14-9)6-2-4-7(10)5-3-6/h2-5,9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole?
3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole has a molecular weight of 261.82 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methylsulfanyl-1,4,2-dithiazole is sourced from PubChem (CID 10106747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).