[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin

C28H54O4S2Sn — CID 87970988

IUPAC[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin
SMILESCCCCCCCCC(S[Sn]SCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C18H36O2S.C10H20O2S.Sn/c1-4-7-9-10-11-12-14-17(21)18(19)20-15-16(6-3)13-8-5-2;1-3-5-6-9(4-2)7-12-10(11)8-13;/h16-17,21H,4-15H2,1-3H3;9,13H,3-8H2,1-2H3;/q;;+2/p-2
InChIKeyXYHQVCAVWDFGTD-UHFFFAOYSA-L
MW637.58 g/mol
LogP8.63
Rot. Bonds25

About [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin

[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin (PubChem CID 87970988) has the molecular formula C28H54O4S2Sn and a molecular weight of 637.58 g/mol. Its IUPAC name is [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin.

Molecular Properties

Compound Name[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin
PubChem CID87970988
Molecular FormulaC28H54O4S2Sn
Molecular Weight637.58 g/mol
Exact Mass638.25
IUPAC Name[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin
SMILESCCCCCCCCC(S[Sn]SCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C18H36O2S.C10H20O2S.Sn/c1-4-7-9-10-11-12-14-17(21)18(19)20-15-16(6-3)13-8-5-2;1-3-5-6-9(4-2)7-12-10(11)8-13;/h16-17,21H,4-15H2,1-3H3;9,13H,3-8H2,1-2H3;/q;;+2/p-2
InChIKeyXYHQVCAVWDFGTD-UHFFFAOYSA-L
XLogP8.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethyltridecyl propanoate
CID 172787512
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
CID 91827006
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin?
The IUPAC name of [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin (CID 87970988) is [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin.
What is the SMILES notation for [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin?
The canonical SMILES for [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin is CCCCCCCCC(S[Sn]SCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin?
The InChIKey is XYHQVCAVWDFGTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2S.C10H20O2S.Sn/c1-4-7-9-10-11-12-14-17(21)18(19)20-15-16(6-3)13-8-5-2;1-3-5-6-9(4-2)7-12-10(11)8-13;/h16-17,21H,4-15H2,1-3H3;9,13H,3-8H2,1-2H3;/q;;+2/p-2.
What are the key properties of [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin?
[1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin has a molecular weight of 637.58 g/mol, XLogP of 8.63, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylhexoxy)-1-oxodecan-2-yl]sulfanyl-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyltin is sourced from PubChem (CID 87970988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).