tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate

C29H52O8S2 — CID 54329403

IUPACtetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate
SMILESCCCCOC(=O)C(S)C(C(=O)OCCCC)C(CCCC)C(C(=O)OCCCC)C(S)C(=O)OCCCC
InChIInChI=1S/C29H52O8S2/c1-6-11-16-21(22(26(30)34-17-12-7-2)24(38)28(32)36-19-14-9-4)23(27(31)35-18-13-8-3)25(39)29(33)37-20-15-10-5/h21-25,38-39H,6-20H2,1-5H3
InChIKeySXGXDIJCEQGWDQ-UHFFFAOYSA-N
MW592.86 g/mol
LogP6.00
Rot. Bonds23

About tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate

tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate (PubChem CID 54329403) has the molecular formula C29H52O8S2 and a molecular weight of 592.86 g/mol. Its IUPAC name is tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate
PubChem CID54329403
Molecular FormulaC29H52O8S2
Molecular Weight592.86 g/mol
Exact Mass592.31
IUPAC Nametetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate
SMILESCCCCOC(=O)C(S)C(C(=O)OCCCC)C(CCCC)C(C(=O)OCCCC)C(S)C(=O)OCCCC
InChIInChI=1S/C29H52O8S2/c1-6-11-16-21(22(26(30)34-17-12-7-2)24(38)28(32)36-19-14-9-4)23(27(31)35-18-13-8-3)25(39)29(33)37-20-15-10-5/h21-25,38-39H,6-20H2,1-5H3
InChIKeySXGXDIJCEQGWDQ-UHFFFAOYSA-N
XLogP6.00
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butylhexanoate;stannane
CID 172996715
butyl 2,3-di(propan-2-yl)hexanoate
CID 151493637
butyl 2-acetyl-3-oxobutanoate
CID 4571459
octyl 2-sulfanyldecanoate;stannane
CID 173438957
butyl 2-butyldocosanoate
CID 175080024
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-butoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018535
dibutyl 2-propan-2-yl-3-propylbutanedioate
CID 89106585
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
hexyl 2-sulfanylbutanoate;silver
CID 87502481
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122

Frequently Asked Questions

What is the IUPAC name of tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate (CID 54329403) is tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate is CCCCOC(=O)C(S)C(C(=O)OCCCC)C(CCCC)C(C(=O)OCCCC)C(S)C(=O)OCCCC.
What is the InChIKey of tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate?
The InChIKey is SXGXDIJCEQGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O8S2/c1-6-11-16-21(22(26(30)34-17-12-7-2)24(38)28(32)36-19-14-9-4)23(27(31)35-18-13-8-3)25(39)29(33)37-20-15-10-5/h21-25,38-39H,6-20H2,1-5H3.
What are the key properties of tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate?
tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate has a molecular weight of 592.86 g/mol, XLogP of 6.00, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 54329403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).