[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate

C23H38O7S4 — CID 102080609

IUPAC[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
SMILESCCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(OC(C)=O)C(C)(C)C)COC(C)=O
InChIInChI=1S/C23H38O7S4/c1-8-27-21(31)33-18(14-29-15(3)24)12-10-17(26)11-13-19(34-22(32)28-9-2)20(23(5,6)7)30-16(4)25/h18-20H,8-14H2,1-7H3
InChIKeyAALJIFXFQWXSAB-UHFFFAOYSA-N
MW554.82 g/mol
LogP5.50
Rot. Bonds14

About [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate

[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate (PubChem CID 102080609) has the molecular formula C23H38O7S4 and a molecular weight of 554.82 g/mol. Its IUPAC name is [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
PubChem CID102080609
Molecular FormulaC23H38O7S4
Molecular Weight554.82 g/mol
Exact Mass554.15
IUPAC Name[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
SMILESCCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(OC(C)=O)C(C)(C)C)COC(C)=O
InChIInChI=1S/C23H38O7S4/c1-8-27-21(31)33-18(14-29-15(3)24)12-10-17(26)11-13-19(34-22(32)28-9-2)20(23(5,6)7)30-16(4)25/h18-20H,8-14H2,1-7H3
InChIKeyAALJIFXFQWXSAB-UHFFFAOYSA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate with MolForge

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Related Compounds

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610
[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
CID 134974848
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
CID 146370207
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate?
The IUPAC name of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate (CID 102080609) is [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate.
What is the SMILES notation for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate?
The canonical SMILES for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate is CCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(OC(C)=O)C(C)(C)C)COC(C)=O.
What is the InChIKey of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate?
The InChIKey is AALJIFXFQWXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7S4/c1-8-27-21(31)33-18(14-29-15(3)24)12-10-17(26)11-13-19(34-22(32)28-9-2)20(23(5,6)7)30-16(4)25/h18-20H,8-14H2,1-7H3.
What are the key properties of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate?
[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate has a molecular weight of 554.82 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate is sourced from PubChem (CID 102080609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).