O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate

C21H30O7S6 — CID 135032660

IUPACO-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(COC(=O)OCC(CC1CCSC1=O)SC(=S)OCC)CC1CCSC1=O
InChIInChI=1S/C21H30O7S6/c1-3-25-20(29)33-15(9-13-5-7-31-17(13)22)11-27-19(24)28-12-16(34-21(30)26-4-2)10-14-6-8-32-18(14)23/h13-16H,3-12H2,1-2H3
InChIKeyUOUIFDIIKWUAJY-UHFFFAOYSA-N
MW586.87 g/mol
LogP5.33
Rot. Bonds12

About O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate

O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate (PubChem CID 135032660) has the molecular formula C21H30O7S6 and a molecular weight of 586.87 g/mol. Its IUPAC name is O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
PubChem CID135032660
Molecular FormulaC21H30O7S6
Molecular Weight586.87 g/mol
Exact Mass586.03
IUPAC NameO-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(COC(=O)OCC(CC1CCSC1=O)SC(=S)OCC)CC1CCSC1=O
InChIInChI=1S/C21H30O7S6/c1-3-25-20(29)33-15(9-13-5-7-31-17(13)22)11-27-19(24)28-12-16(34-21(30)26-4-2)10-14-6-8-32-18(14)23/h13-16H,3-12H2,1-2H3
InChIKeyUOUIFDIIKWUAJY-UHFFFAOYSA-N
XLogP5.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

Bis[3-(2-oxothiolan-3-yl)propyl] carbonate
CID 135033254
O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
CID 135033267

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate (CID 135032660) is O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(COC(=O)OCC(CC1CCSC1=O)SC(=S)OCC)CC1CCSC1=O.
What is the InChIKey of O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The InChIKey is UOUIFDIIKWUAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7S6/c1-3-25-20(29)33-15(9-13-5-7-31-17(13)22)11-27-19(24)28-12-16(34-21(30)26-4-2)10-14-6-8-32-18(14)23/h13-16H,3-12H2,1-2H3.
What are the key properties of O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate has a molecular weight of 586.87 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 135032660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).