[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate

C50H96O4S2Sn — CID 139617514

IUPAC[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate
SMILESCCCCCCCCCCCCCCCCC=CC(CS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(C=CCCCCCCCCCCCCCCCC)CS
InChIInChI=1S/2C21H40O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23;2*1-3-4-2;/h2*17-18,20,24H,2-16,19H2,1H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYOMHFJBTPREMAV-UHFFFAOYSA-L
MW944.16 g/mol
LogP17.06
Rot. Bonds44

About [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate

[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate (PubChem CID 139617514) has the molecular formula C50H96O4S2Sn and a molecular weight of 944.16 g/mol. Its IUPAC name is [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate.

Molecular Properties

Compound Name[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate
PubChem CID139617514
Molecular FormulaC50H96O4S2Sn
Molecular Weight944.16 g/mol
Exact Mass944.58
IUPAC Name[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate
SMILESCCCCCCCCCCCCCCCCC=CC(CS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(C=CCCCCCCCCCCCCCCCC)CS
InChIInChI=1S/2C21H40O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23;2*1-3-4-2;/h2*17-18,20,24H,2-16,19H2,1H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyYOMHFJBTPREMAV-UHFFFAOYSA-L
XLogP17.06
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.16
LogP ≤ 517.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
(E)-2-hexadecylicos-3-enamide
CID 87517477
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130

Frequently Asked Questions

What is the IUPAC name of [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate?
The IUPAC name of [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate (CID 139617514) is [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate.
What is the SMILES notation for [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate?
The canonical SMILES for [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate is CCCCCCCCCCCCCCCCC=CC(CS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(C=CCCCCCCCCCCCCCCCC)CS.
What is the InChIKey of [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate?
The InChIKey is YOMHFJBTPREMAV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H40O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23;2*1-3-4-2;/h2*17-18,20,24H,2-16,19H2,1H3,(H,22,23);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate?
[dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate has a molecular weight of 944.16 g/mol, XLogP of 17.06, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-[2-(sulfanylmethyl)icos-3-enoyloxy]stannyl] 2-(sulfanylmethyl)icos-3-enoate is sourced from PubChem (CID 139617514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).