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

C38H70N2O4S3 — CID 15046804

IUPACdihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-35(41)33-34(46-38-40-39-37(45)47-38)36(42)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45)
InChIKeyWTKZYUUAJATZBA-UHFFFAOYSA-N
MW715.19 g/mol
LogP13.10
Rot. Bonds35

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

dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate (PubChem CID 15046804) has the molecular formula C38H70N2O4S3 and a molecular weight of 715.19 g/mol. Its IUPAC name is dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate.

Molecular Properties

Compound Namedihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
PubChem CID15046804
Molecular FormulaC38H70N2O4S3
Molecular Weight715.19 g/mol
Exact Mass714.45
IUPAC Namedihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-35(41)33-34(46-38-40-39-37(45)47-38)36(42)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45)
InChIKeyWTKZYUUAJATZBA-UHFFFAOYSA-N
XLogP13.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 18711572
nonyl 3-methylbutanoate
CID 5463914
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
dioctyl propanedioate;titanium
CID 174779164
octyl 2-methylsulfanylbutanoate
CID 121365642
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194

Frequently Asked Questions

What is the IUPAC name of dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The IUPAC name of dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate (CID 15046804) is dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate.
What is the SMILES notation for dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The canonical SMILES for dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate is CCCCCCCCCCCCCCCCOC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The InChIKey is WTKZYUUAJATZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-35(41)33-34(46-38-40-39-37(45)47-38)36(42)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45).
What are the key properties of dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate has a molecular weight of 715.19 g/mol, XLogP of 13.10, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate is sourced from PubChem (CID 15046804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).