5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C10H9ClN2S3 — CID 139671628

IUPAC5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCc2ccccc2Cl)s1
InChIInChI=1S/C10H9ClN2S3/c11-8-4-2-1-3-7(8)5-6-15-10-13-12-9(14)16-10/h1-4H,5-6H2,(H,12,14)
InChIKeyOIXCRXANTIQDSS-UHFFFAOYSA-N
MW288.85 g/mol
LogP4.19
Rot. Bonds4

About 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671628) has the molecular formula C10H9ClN2S3 and a molecular weight of 288.85 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671628
Molecular FormulaC10H9ClN2S3
Molecular Weight288.85 g/mol
Exact Mass287.96
IUPAC Name5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCc2ccccc2Cl)s1
InChIInChI=1S/C10H9ClN2S3/c11-8-4-2-1-3-7(8)5-6-15-10-13-12-9(14)16-10/h1-4H,5-6H2,(H,12,14)
InChIKeyOIXCRXANTIQDSS-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzylthio)-1,3,4-thiadiazole-2-thiol
CID 798021
5-[(2-Chlorobenzyl)thio]-1,3,4-thiadiazol-2-amine
CID 673926
5-{[1-(2-Chlorophenyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 587037
5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710
Carbamic acid, dimethylaminodithio-, p-chlorobenzyl ester
CID 3033265
(4-Chlorophenyl)methyl carbamodithioate
CID 153855742
S-(2-Chlorophenethyl)Isothiourea Hydrobromide
CID 14736077
5-[(2,6-Dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol
CID 2546202
5-{[(4-Chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
CID 888532
5-(3-Chlorobenzylthio)-2-mercapto-1,3,4-thiadiazole
CID 2761374
5-Chloro-2-(2-chlorobenzylthio)-1,3,4-thiadiazole
CID 129825152
(2-chloro-4-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 65211988

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671628) is 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCc2ccccc2Cl)s1.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OIXCRXANTIQDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S3/c11-8-4-2-1-3-7(8)5-6-15-10-13-12-9(14)16-10/h1-4H,5-6H2,(H,12,14).
What are the key properties of 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 288.85 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).