2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate

C22H38O4S4-2 — CID 20502880

IUPAC2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate
SMILESCCCC(S)C(S)CCC1(CCC(S)C(S)CCC)CCCCC1(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C22H40O4S4/c1-3-7-15(27)17(29)9-13-21(14-10-18(30)16(28)8-4-2)11-5-6-12-22(21,19(23)24)20(25)26/h15-18,27-30H,3-14H2,1-2H3,(H,23,24)(H,25,26)/p-2
InChIKeyCLCDVEQLTSDHHU-UHFFFAOYSA-L
MW494.81 g/mol
LogP3.39
Rot. Bonds14

About 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate

2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate (PubChem CID 20502880) has the molecular formula C22H38O4S4-2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate
PubChem CID20502880
Molecular FormulaC22H38O4S4-2
Molecular Weight494.81 g/mol
Exact Mass494.17
IUPAC Name2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate
SMILESCCCC(S)C(S)CCC1(CCC(S)C(S)CCC)CCCCC1(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C22H40O4S4/c1-3-7-15(27)17(29)9-13-21(14-10-18(30)16(28)8-4-2)11-5-6-12-22(21,19(23)24)20(25)26/h15-18,27-30H,3-14H2,1-2H3,(H,23,24)(H,25,26)/p-2
InChIKeyCLCDVEQLTSDHHU-UHFFFAOYSA-L
XLogP3.39
TPSA80.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-diethylcyclohexane-1,2-dicarboxylate
CID 58183367
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1-pentylcyclohexane-1-carboxylate
CID 22407698
3-[2,3-bis(sulfanyl)hexyl]-2-hydroxy-5,6-bis(sulfanyl)nonane-1,2,3-tricarboxylate
CID 20502886
1,2-diethylcyclobutane-1,2-dicarboxylate
CID 22298452
2-(1-propylcyclodecanecarbonyl)pentanoic acid
CID 140699376
(1-butylcyclopentyl)sulfanylurea
CID 174685143
1-ethyl-2-oxocyclopentane-1-carboxylate
CID 23218203
3-methylhexanoate
CID 22322574
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
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2-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 65071376
1-cyano-N-pentan-2-ylcyclopentane-1-carboxamide
CID 55025382

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate?
The IUPAC name of 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate (CID 20502880) is 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate is CCCC(S)C(S)CCC1(CCC(S)C(S)CCC)CCCCC1(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate?
The InChIKey is CLCDVEQLTSDHHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H40O4S4/c1-3-7-15(27)17(29)9-13-21(14-10-18(30)16(28)8-4-2)11-5-6-12-22(21,19(23)24)20(25)26/h15-18,27-30H,3-14H2,1-2H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate?
2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate has a molecular weight of 494.81 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 20502880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).