2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid

C4H7N2O3PS3 — CID 173407760

IUPAC2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
SMILESO=P(O)(O)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H7N2O3PS3/c7-10(8,9)1-2-12-4-6-5-3(11)13-4/h1-2H2,(H,5,11)(H2,7,8,9)
InChIKeyAMTWXXQQVASOOK-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.47
Rot. Bonds4

About 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid

2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid (PubChem CID 173407760) has the molecular formula C4H7N2O3PS3 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
PubChem CID173407760
Molecular FormulaC4H7N2O3PS3
Molecular Weight258.29 g/mol
Exact Mass257.94
IUPAC Name2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
SMILESO=P(O)(O)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H7N2O3PS3/c7-10(8,9)1-2-12-4-6-5-3(11)13-4/h1-2H2,(H,5,11)(H2,7,8,9)
InChIKeyAMTWXXQQVASOOK-UHFFFAOYSA-N
XLogP1.47
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid
CID 173424258
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
CID 139686748
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14251310
5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14298067

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid?
The IUPAC name of 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid (CID 173407760) is 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid?
The canonical SMILES for 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid is O=P(O)(O)CCSc1n[nH]c(=S)s1.
What is the InChIKey of 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid?
The InChIKey is AMTWXXQQVASOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2O3PS3/c7-10(8,9)1-2-12-4-6-5-3(11)13-4/h1-2H2,(H,5,11)(H2,7,8,9).
What are the key properties of 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid?
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid has a molecular weight of 258.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid is sourced from PubChem (CID 173407760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).