(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate

C22H40O4S2 — CID 134881388

IUPAC(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate
SMILESCCOC(=S)SC(CCC(=O)CCCCCCCCCOC(C)=O)C(C)(C)C
InChIInChI=1S/C22H40O4S2/c1-6-25-21(27)28-20(22(3,4)5)16-15-19(24)14-12-10-8-7-9-11-13-17-26-18(2)23/h20H,6-17H2,1-5H3
InChIKeyOXQJDKWVQAJVDV-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.49
Rot. Bonds15

About (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate

(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate (PubChem CID 134881388) has the molecular formula C22H40O4S2 and a molecular weight of 432.69 g/mol. Its IUPAC name is (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate.

Molecular Properties

Compound Name(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate
PubChem CID134881388
Molecular FormulaC22H40O4S2
Molecular Weight432.69 g/mol
Exact Mass432.24
IUPAC Name(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate
SMILESCCOC(=S)SC(CCC(=O)CCCCCCCCCOC(C)=O)C(C)(C)C
InChIInChI=1S/C22H40O4S2/c1-6-25-21(27)28-20(22(3,4)5)16-15-19(24)14-12-10-8-7-9-11-13-17-26-18(2)23/h20H,6-17H2,1-5H3
InChIKeyOXQJDKWVQAJVDV-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate?
The IUPAC name of (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate (CID 134881388) is (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate.
What is the SMILES notation for (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate?
The canonical SMILES for (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate is CCOC(=S)SC(CCC(=O)CCCCCCCCCOC(C)=O)C(C)(C)C.
What is the InChIKey of (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate?
The InChIKey is OXQJDKWVQAJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S2/c1-6-25-21(27)28-20(22(3,4)5)16-15-19(24)14-12-10-8-7-9-11-13-17-26-18(2)23/h20H,6-17H2,1-5H3.
What are the key properties of (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate?
(13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate has a molecular weight of 432.69 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13-ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate is sourced from PubChem (CID 134881388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).