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

C38H70N2O4S3 — CID 67897315

IUPAC2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)(Sc1n[nH]c(=S)s1)C(=O)O
InChIInChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(41)42)38(35(43)44,47-37-40-39-36(45)46-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,39,45)(H,41,42)(H,43,44)
InChIKeyBEAQDSAZEXEPGY-UHFFFAOYSA-N
MW715.19 g/mol
LogP13.56
Rot. Bonds35

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

2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid (PubChem CID 67897315) has the molecular formula C38H70N2O4S3 and a molecular weight of 715.19 g/mol. Its IUPAC name is 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid
PubChem CID67897315
Molecular FormulaC38H70N2O4S3
Molecular Weight715.19 g/mol
Exact Mass714.45
IUPAC Name2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)(Sc1n[nH]c(=S)s1)C(=O)O
InChIInChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(41)42)38(35(43)44,47-37-40-39-36(45)46-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,39,45)(H,41,42)(H,43,44)
InChIKeyBEAQDSAZEXEPGY-UHFFFAOYSA-N
XLogP13.56
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 513.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid with MolForge

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Related Compounds

5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 126602394
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 156870346
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid (CID 67897315) is 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCC)(Sc1n[nH]c(=S)s1)C(=O)O.
What is the InChIKey of 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid?
The InChIKey is BEAQDSAZEXEPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(41)42)38(35(43)44,47-37-40-39-36(45)46-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,39,45)(H,41,42)(H,43,44).
What are the key properties of 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid?
2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid has a molecular weight of 715.19 g/mol, XLogP of 13.56, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 67897315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).