CID 173449711

C31H63O6S3Sn — CID 173449711

IUPAC—
SMILESCCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.C[Sn]
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-2-3-4-5-6-7-10(11)12-8-9-13;;/h3*13H,2-9H2,1H3;1H3;
InChIKeyXRDHMMGRULLAGH-UHFFFAOYSA-N
MW746.75 g/mol
LogP8.66
Rot. Bonds24

About CID 173449711

CID 173449711 (PubChem CID 173449711) has the molecular formula C31H63O6S3Sn and a molecular weight of 746.75 g/mol.

Molecular Properties

Compound NameCID 173449711
PubChem CID173449711
Molecular FormulaC31H63O6S3Sn
Molecular Weight746.75 g/mol
Exact Mass747.28
IUPAC Name—
SMILESCCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.C[Sn]
InChIInChI=1S/3C10H20O2S.CH3.Sn/c3*1-2-3-4-5-6-7-10(11)12-8-9-13;;/h3*13H,2-9H2,1H3;1H3;
InChIKeyXRDHMMGRULLAGH-UHFFFAOYSA-N
XLogP8.66
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.75
LogP ≤ 58.66
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

methyl-λ2-stannane;tris(2-sulfanylethyl nonanoate)
CID 173443930
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785

Frequently Asked Questions

What is the IUPAC name of CID 173449711?
The IUPAC name of CID 173449711 (CID 173449711) is not available.
What is the SMILES notation for CID 173449711?
The canonical SMILES for CID 173449711 is CCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.CCCCCCCC(=O)OCCS.C[Sn].
What is the InChIKey of CID 173449711?
The InChIKey is XRDHMMGRULLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20O2S.CH3.Sn/c3*1-2-3-4-5-6-7-10(11)12-8-9-13;;/h3*13H,2-9H2,1H3;1H3;.
What are the key properties of CID 173449711?
CID 173449711 has a molecular weight of 746.75 g/mol, XLogP of 8.66, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173449711 is sourced from PubChem (CID 173449711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).