butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate

C24H44O6S4 — CID 130277169

IUPACbutane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
SMILESCCCC.CCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C20H34O6S4.C4H10/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2;1-3-4-2/h15-16H,5-14H2,1-4H3;3-4H2,1-2H3
InChIKeyQRRUANFNXSKUAH-UHFFFAOYSA-N
MW556.88 g/mol
LogP7.11
Rot. Bonds16

About butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate

butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate (PubChem CID 130277169) has the molecular formula C24H44O6S4 and a molecular weight of 556.88 g/mol. Its IUPAC name is butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate.

Molecular Properties

Compound Namebutane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
PubChem CID130277169
Molecular FormulaC24H44O6S4
Molecular Weight556.88 g/mol
Exact Mass556.20
IUPAC Namebutane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
SMILESCCCC.CCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C20H34O6S4.C4H10/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2;1-3-4-2/h15-16H,5-14H2,1-4H3;3-4H2,1-2H3
InChIKeyQRRUANFNXSKUAH-UHFFFAOYSA-N
XLogP7.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The IUPAC name of butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate (CID 130277169) is butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate.
What is the SMILES notation for butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The canonical SMILES for butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate is CCCC.CCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC.
What is the InChIKey of butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The InChIKey is QRRUANFNXSKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6S4.C4H10/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2;1-3-4-2/h15-16H,5-14H2,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate has a molecular weight of 556.88 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate is sourced from PubChem (CID 130277169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).