tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane

C30H56O2SSn — CID 135078401

IUPACtributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
SMILESCCCCCCCCCCCCc1sc([Sn](CCCC)(CCCC)CCCC)c2c1OCCO2
InChIInChI=1S/C18H29O2S.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-17-18-16(15-21-17)19-13-14-20-18;3*1-3-4-2;/h2-14H2,1H3;3*1,3-4H2,2H3;
InChIKeyJEFYIEHXGMHTCX-UHFFFAOYSA-N
MW599.55 g/mol
LogP10.04
Rot. Bonds21

About tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane

tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane (PubChem CID 135078401) has the molecular formula C30H56O2SSn and a molecular weight of 599.55 g/mol. Its IUPAC name is tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane.

Molecular Properties

Compound Nametributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
PubChem CID135078401
Molecular FormulaC30H56O2SSn
Molecular Weight599.55 g/mol
Exact Mass600.30
IUPAC Nametributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
SMILESCCCCCCCCCCCCc1sc([Sn](CCCC)(CCCC)CCCC)c2c1OCCO2
InChIInChI=1S/C18H29O2S.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-17-18-16(15-21-17)19-13-14-20-18;3*1-3-4-2;/h2-14H2,1H3;3*1,3-4H2,2H3;
InChIKeyJEFYIEHXGMHTCX-UHFFFAOYSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.55
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thieno[3,4-b]-1,4-dioxin, 5-hexyl-2,3-dihydro-
CID 11020600
5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
k01Prr15 1a
CID 101549569
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
5,7-Dimethyl-3-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 145344236
(3,4-Bis(dodecyloxy)thiophene-2,5-diyl)dimethanol
CID 102048537
3,4-Di(2-ethylhexyloxy)-2,5-diethynylthiophene
CID 129866783
Diethyl 3,3-bis(ethoxymethyl)-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 134814573
2-Tri-n-butylstannyl-5-n-hexyl-3,4-ethylenedioxythiophene
CID 11071330
5,7-Diethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346348
5,7-Diethyl-2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346349
5,7-Diethyl-3-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346350

Frequently Asked Questions

What is the IUPAC name of tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane?
The IUPAC name of tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane (CID 135078401) is tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane.
What is the SMILES notation for tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane?
The canonical SMILES for tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane is CCCCCCCCCCCCc1sc([Sn](CCCC)(CCCC)CCCC)c2c1OCCO2.
What is the InChIKey of tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane?
The InChIKey is JEFYIEHXGMHTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2S.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-17-18-16(15-21-17)19-13-14-20-18;3*1-3-4-2;/h2-14H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane?
tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane has a molecular weight of 599.55 g/mol, XLogP of 10.04, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane is sourced from PubChem (CID 135078401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).