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

C23H40N2O4S3 — CID 156870346

IUPAC4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
SMILESCCCCCC(CC)COC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H40N2O4S3/c1-5-9-11-13-18(8-4)15-28-20(26)14-19(31-23-25-24-22(30)32-23)21(27)29-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,30)
InChIKeyQAMWZBANZHNWAM-UHFFFAOYSA-N
MW504.78 g/mol
LogP6.96
Rot. Bonds18

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

4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate (PubChem CID 156870346) has the molecular formula C23H40N2O4S3 and a molecular weight of 504.78 g/mol. Its IUPAC name is 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
PubChem CID156870346
Molecular FormulaC23H40N2O4S3
Molecular Weight504.78 g/mol
Exact Mass504.22
IUPAC Name4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
SMILESCCCCCC(CC)COC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H40N2O4S3/c1-5-9-11-13-18(8-4)15-28-20(26)14-19(31-23-25-24-22(30)32-23)21(27)29-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,30)
InChIKeyQAMWZBANZHNWAM-UHFFFAOYSA-N
XLogP6.96
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.96
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The IUPAC name of 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate (CID 156870346) is 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate.
What is the SMILES notation for 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The canonical SMILES for 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate is CCCCCC(CC)COC(=O)CC(Sc1n[nH]c(=S)s1)C(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
The InChIKey is QAMWZBANZHNWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O4S3/c1-5-9-11-13-18(8-4)15-28-20(26)14-19(31-23-25-24-22(30)32-23)21(27)29-16-17(7-3)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,24,30).
What are the key properties of 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate?
4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate has a molecular weight of 504.78 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate is sourced from PubChem (CID 156870346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).