3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine

C8H10N2S3 — CID 88890099

IUPAC3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine
SMILESC#CC1C(C#C)N(C)S(=S)(=S)N1C
InChIInChI=1S/C8H10N2S3/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3
InChIKeyUESFFCJNMPHGEK-UHFFFAOYSA-N
MW230.38 g/mol
LogP-0.22
Rot. Bonds

About 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine

3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine (PubChem CID 88890099) has the molecular formula C8H10N2S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine.

Molecular Properties

Compound Name3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine
PubChem CID88890099
Molecular FormulaC8H10N2S3
Molecular Weight230.38 g/mol
Exact Mass230.00
IUPAC Name3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine
SMILESC#CC1C(C#C)N(C)S(=S)(=S)N1C
InChIInChI=1S/C8H10N2S3/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3
InChIKeyUESFFCJNMPHGEK-UHFFFAOYSA-N
XLogP-0.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 88889582
3-Ethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine 1-oxide
CID 88889594
3,4-Diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine
CID 89441928
3,4-Diethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine 1-oxide
CID 89441937
4,5-Diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 89441970
3-Ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
CID 89442134
3-Ethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine
CID 89442144
4-ethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidin-2-amine
CID 89445785
3,4-Diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 89446414
3,4-Diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
CID 89446630
3,4-Diethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 89446632
4,5-diethynyl-N,N,1,3-tetramethyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidin-2-amine
CID 89446690

Frequently Asked Questions

What is the IUPAC name of 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine?
The IUPAC name of 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine (CID 88890099) is 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine.
What is the SMILES notation for 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine?
The canonical SMILES for 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine is C#CC1C(C#C)N(C)S(=S)(=S)N1C.
What is the InChIKey of 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine?
The InChIKey is UESFFCJNMPHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S3/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3.
What are the key properties of 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine?
3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine has a molecular weight of 230.38 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-2,5-dimethyl-1,1-bis(sulfanylidene)-1,2,5-thiadiazolidine is sourced from PubChem (CID 88890099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).