2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione

C13H17BrN4O8S6 — CID 162201448

IUPAC2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione
SMILESC.O=C(O)CC(Br)C(=O)O.O=C(O)CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C6H6N2O4S3.C4H5BrO4.C2H2N2S3.CH4/c9-3(10)1-2(4(11)12)14-6-8-7-5(13)15-6;5-2(4(8)9)1-3(6)7;5-1-3-4-2(6)7-1;/h2H,1H2,(H,7,13)(H,9,10)(H,11,12);2H,1H2,(H,6,7)(H,8,9);(H,3,5)(H,4,6);1H4
InChIKeyZRQGQKPPKBHVQB-UHFFFAOYSA-N
MW629.60 g/mol
LogP4.03
Rot. Bonds8

About 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione

2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 162201448) has the molecular formula C13H17BrN4O8S6 and a molecular weight of 629.60 g/mol. Its IUPAC name is 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

Compound Name2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione
PubChem CID162201448
Molecular FormulaC13H17BrN4O8S6
Molecular Weight629.60 g/mol
Exact Mass627.86
IUPAC Name2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione
SMILESC.O=C(O)CC(Br)C(=O)O.O=C(O)CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C6H6N2O4S3.C4H5BrO4.C2H2N2S3.CH4/c9-3(10)1-2(4(11)12)14-6-8-7-5(13)15-6;5-2(4(8)9)1-3(6)7;5-1-3-4-2(6)7-1;/h2H,1H2,(H,7,13)(H,9,10)(H,11,12);2H,1H2,(H,6,7)(H,8,9);(H,3,5)(H,4,6);1H4
InChIKeyZRQGQKPPKBHVQB-UHFFFAOYSA-N
XLogP4.03
TPSA209.46 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione?
The IUPAC name of 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione (CID 162201448) is 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione.
What is the SMILES notation for 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione?
The canonical SMILES for 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione is C.O=C(O)CC(Br)C(=O)O.O=C(O)CC(Sc1n[nH]c(=S)s1)C(=O)O.S=c1[nH][nH]c(=S)s1.
What is the InChIKey of 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione?
The InChIKey is ZRQGQKPPKBHVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S3.C4H5BrO4.C2H2N2S3.CH4/c9-3(10)1-2(4(11)12)14-6-8-7-5(13)15-6;5-2(4(8)9)1-3(6)7;5-1-3-4-2(6)7-1;/h2H,1H2,(H,7,13)(H,9,10)(H,11,12);2H,1H2,(H,6,7)(H,8,9);(H,3,5)(H,4,6);1H4.
What are the key properties of 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione?
2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 629.60 g/mol, XLogP of 4.03, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutanedioic acid;methane;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 162201448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).