CID 173393841

C36H72O6S3Sb — CID 173393841

IUPAC—
SMILESCCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.[Sb]
InChIInChI=1S/3C12H24O2S.Sb/c3*1-4-5-6-7-9-12(2,3)14-11(13)8-10-15;/h3*15H,4-10H2,1-3H3;
InChIKeyCTKDMXFZKFDPDO-UHFFFAOYSA-N
MW818.93 g/mol
LogP10.41
Rot. Bonds24

About CID 173393841

CID 173393841 (PubChem CID 173393841) has the molecular formula C36H72O6S3Sb and a molecular weight of 818.93 g/mol.

Molecular Properties

Compound NameCID 173393841
PubChem CID173393841
Molecular FormulaC36H72O6S3Sb
Molecular Weight818.93 g/mol
Exact Mass817.35
IUPAC Name—
SMILESCCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.[Sb]
InChIInChI=1S/3C12H24O2S.Sb/c3*1-4-5-6-7-9-12(2,3)14-11(13)8-10-15;/h3*15H,4-10H2,1-3H3;
InChIKeyCTKDMXFZKFDPDO-UHFFFAOYSA-N
XLogP10.41
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 173393841 with MolForge

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

Launch Full Analysis

Related Compounds

2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
9-methylnonadecan-9-yl octadecanoate
CID 87086259
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
3-ethyloctan-3-yl hexadecanoate
CID 141194185
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266

Frequently Asked Questions

What is the IUPAC name of CID 173393841?
The IUPAC name of CID 173393841 (CID 173393841) is not available.
What is the SMILES notation for CID 173393841?
The canonical SMILES for CID 173393841 is CCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.CCCCCCC(C)(C)OC(=O)CCS.[Sb].
What is the InChIKey of CID 173393841?
The InChIKey is CTKDMXFZKFDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2S.Sb/c3*1-4-5-6-7-9-12(2,3)14-11(13)8-10-15;/h3*15H,4-10H2,1-3H3;.
What are the key properties of CID 173393841?
CID 173393841 has a molecular weight of 818.93 g/mol, XLogP of 10.41, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173393841 is sourced from PubChem (CID 173393841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).