sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide

C11H18BrN4NaO5S6 — CID 160649186

IUPACsodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide
SMILESC.CC(Br)C(=O)O.CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1.[Na+].[OH-]
InChIInChI=1S/C5H6N2O2S3.C3H5BrO2.C2H2N2S3.CH4.Na.H2O/c1-2(3(8)9)11-5-7-6-4(10)12-5;1-2(4)3(5)6;5-1-3-4-2(6)7-1;;;/h2H,1H3,(H,6,10)(H,8,9);2H,1H3,(H,5,6);(H,3,5)(H,4,6);1H4;;1H2/q;;;;+1;/p-1
InChIKeyRKEODTXERFHDKP-UHFFFAOYSA-M
MW581.58 g/mol
LogP1.95
Rot. Bonds4

About sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide

sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide (PubChem CID 160649186) has the molecular formula C11H18BrN4NaO5S6 and a molecular weight of 581.58 g/mol. Its IUPAC name is sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide.

Molecular Properties

Compound Namesodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide
PubChem CID160649186
Molecular FormulaC11H18BrN4NaO5S6
Molecular Weight581.58 g/mol
Exact Mass579.87
IUPAC Namesodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide
SMILESC.CC(Br)C(=O)O.CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1.[Na+].[OH-]
InChIInChI=1S/C5H6N2O2S3.C3H5BrO2.C2H2N2S3.CH4.Na.H2O/c1-2(3(8)9)11-5-7-6-4(10)12-5;1-2(4)3(5)6;5-1-3-4-2(6)7-1;;;/h2H,1H3,(H,6,10)(H,8,9);2H,1H3,(H,5,6);(H,3,5)(H,4,6);1H4;;1H2/q;;;;+1;/p-1
InChIKeyRKEODTXERFHDKP-UHFFFAOYSA-M
XLogP1.95
TPSA164.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide?
The IUPAC name of sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide (CID 160649186) is sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide.
What is the SMILES notation for sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide?
The canonical SMILES for sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide is C.CC(Br)C(=O)O.CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1.[Na+].[OH-].
What is the InChIKey of sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide?
The InChIKey is RKEODTXERFHDKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2S3.C3H5BrO2.C2H2N2S3.CH4.Na.H2O/c1-2(3(8)9)11-5-7-6-4(10)12-5;1-2(4)3(5)6;5-1-3-4-2(6)7-1;;;/h2H,1H3,(H,6,10)(H,8,9);2H,1H3,(H,5,6);(H,3,5)(H,4,6);1H4;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide?
sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide has a molecular weight of 581.58 g/mol, XLogP of 1.95, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromopropanoic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid;1,3,4-thiadiazolidine-2,5-dithione;hydroxide is sourced from PubChem (CID 160649186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).