CID 173463299

C37H75O6S3Sn — CID 173463299

IUPAC—
SMILESCCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCC[Sn]
InChIInChI=1S/3C11H22O2S.C4H9.Sn/c3*1-3-5-6-10(4-2)9-13-11(12)7-8-14;1-3-4-2;/h3*10,14H,3-9H2,1-2H3;1,3-4H2,2H3;
InChIKeyZAUNAVGMXFNZRF-UHFFFAOYSA-N
MW830.91 g/mol
LogP10.57
Rot. Bonds26

About CID 173463299

CID 173463299 (PubChem CID 173463299) has the molecular formula C37H75O6S3Sn and a molecular weight of 830.91 g/mol.

Molecular Properties

Compound NameCID 173463299
PubChem CID173463299
Molecular FormulaC37H75O6S3Sn
Molecular Weight830.91 g/mol
Exact Mass831.37
IUPAC Name—
SMILESCCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCC[Sn]
InChIInChI=1S/3C11H22O2S.C4H9.Sn/c3*1-3-5-6-10(4-2)9-13-11(12)7-8-14;1-3-4-2;/h3*10,14H,3-9H2,1-2H3;1,3-4H2,2H3;
InChIKeyZAUNAVGMXFNZRF-UHFFFAOYSA-N
XLogP10.57
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.91
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 6-sulfanylhexanoate
CID 155738868
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
2-ethylhexyl 4-methylpentanoate
CID 134988368
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707

Frequently Asked Questions

What is the IUPAC name of CID 173463299?
The IUPAC name of CID 173463299 (CID 173463299) is not available.
What is the SMILES notation for CID 173463299?
The canonical SMILES for CID 173463299 is CCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCCC(CC)COC(=O)CCS.CCCC[Sn].
What is the InChIKey of CID 173463299?
The InChIKey is ZAUNAVGMXFNZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H22O2S.C4H9.Sn/c3*1-3-5-6-10(4-2)9-13-11(12)7-8-14;1-3-4-2;/h3*10,14H,3-9H2,1-2H3;1,3-4H2,2H3;.
What are the key properties of CID 173463299?
CID 173463299 has a molecular weight of 830.91 g/mol, XLogP of 10.57, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173463299 is sourced from PubChem (CID 173463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).