CID 173463480

C56H113O6S3Sn — CID 173463480

IUPAC—
SMILESCCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCC[Sn]
InChIInChI=1S/3C16H32O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-3-5-7-8-6-4-2;/h3*19H,2-15H2,1H3;1,3-8H2,2H3;
InChIKeyJOBAHAXMHKFLLE-UHFFFAOYSA-N
MW1097.43 g/mol
LogP18.42
Rot. Bonds48

About CID 173463480

CID 173463480 (PubChem CID 173463480) has the molecular formula C56H113O6S3Sn and a molecular weight of 1097.43 g/mol.

Molecular Properties

Compound NameCID 173463480
PubChem CID173463480
Molecular FormulaC56H113O6S3Sn
Molecular Weight1097.43 g/mol
Exact Mass1097.67
IUPAC Name—
SMILESCCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCC[Sn]
InChIInChI=1S/3C16H32O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-3-5-7-8-6-4-2;/h3*19H,2-15H2,1H3;1,3-8H2,2H3;
InChIKeyJOBAHAXMHKFLLE-UHFFFAOYSA-N
XLogP18.42
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.43
LogP ≤ 518.42
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492

Frequently Asked Questions

What is the IUPAC name of CID 173463480?
The IUPAC name of CID 173463480 (CID 173463480) is not available.
What is the SMILES notation for CID 173463480?
The canonical SMILES for CID 173463480 is CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCCCCCCCOC(=O)CCS.CCCCCCCC[Sn].
What is the InChIKey of CID 173463480?
The InChIKey is JOBAHAXMHKFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H32O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-3-5-7-8-6-4-2;/h3*19H,2-15H2,1H3;1,3-8H2,2H3;.
What are the key properties of CID 173463480?
CID 173463480 has a molecular weight of 1097.43 g/mol, XLogP of 18.42, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173463480 is sourced from PubChem (CID 173463480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).