(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)

C37H74O8S3Sn — CID 173205426

IUPAC(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
SMILESCCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCOC(=O)CC[SnH]
InChIInChI=1S/3C10H20O2S.C7H13O2.Sn.H/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;;
InChIKeyUCRFGOORDGEJPX-UHFFFAOYSA-N
MW861.90 g/mol
LogP9.97
Rot. Bonds26

About (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)

(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid) (PubChem CID 173205426) has the molecular formula C37H74O8S3Sn and a molecular weight of 861.90 g/mol. Its IUPAC name is (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid).

Molecular Properties

Compound Name(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
PubChem CID173205426
Molecular FormulaC37H74O8S3Sn
Molecular Weight861.90 g/mol
Exact Mass862.36
IUPAC Name(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
SMILESCCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCOC(=O)CC[SnH]
InChIInChI=1S/3C10H20O2S.C7H13O2.Sn.H/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;;
InChIKeyUCRFGOORDGEJPX-UHFFFAOYSA-N
XLogP9.97
TPSA138.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.90
LogP ≤ 59.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
CID 19598927
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
dibutyl 3-ethyltridecanedioate
CID 87116234
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
7-ethylhexadecyl hexanoate
CID 141147025
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
CID 57094681

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)?
The IUPAC name of (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid) (CID 173205426) is (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid).
What is the SMILES notation for (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)?
The canonical SMILES for (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid) is CCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCC(CC)CC(S)C(=O)O.CCCCOC(=O)CC[SnH].
What is the InChIKey of (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)?
The InChIKey is UCRFGOORDGEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20O2S.C7H13O2.Sn.H/c3*1-3-5-6-8(4-2)7-9(13)10(11)12;1-3-5-6-9-7(8)4-2;;/h3*8-9,13H,3-7H2,1-2H3,(H,11,12);2-6H2,1H3;;.
What are the key properties of (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)?
(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid) has a molecular weight of 861.90 g/mol, XLogP of 9.97, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid) is sourced from PubChem (CID 173205426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).