3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione

C9H8N2S3 — CID 2402616

IUPAC3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
SMILESCc1ccccc1-n1[nH]c(=S)sc1=S
InChIInChI=1S/C9H8N2S3/c1-6-4-2-3-5-7(6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
InChIKeyPRDJFGGJAKYVGA-UHFFFAOYSA-N
MW240.38 g/mol
LogP3.63
Rot. Bonds1

About 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione

3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 2402616) has the molecular formula C9H8N2S3 and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

Compound Name3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
PubChem CID2402616
Molecular FormulaC9H8N2S3
Molecular Weight240.38 g/mol
Exact Mass239.98
IUPAC Name3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
SMILESCc1ccccc1-n1[nH]c(=S)sc1=S
InChIInChI=1S/C9H8N2S3/c1-6-4-2-3-5-7(6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
InChIKeyPRDJFGGJAKYVGA-UHFFFAOYSA-N
XLogP3.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione?
The IUPAC name of 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione (CID 2402616) is 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione.
What is the SMILES notation for 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione?
The canonical SMILES for 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione is Cc1ccccc1-n1[nH]c(=S)sc1=S.
What is the InChIKey of 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione?
The InChIKey is PRDJFGGJAKYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S3/c1-6-4-2-3-5-7(6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12).
What are the key properties of 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione?
3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 240.38 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 2402616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).