O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate

C21H42O2S2Sn — CID 11605898

IUPACO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC
InChIInChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyRRTQQYWQTGEVEL-UHFFFAOYSA-N
MW509.41 g/mol
LogP7.41
Rot. Bonds15

About O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate

O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate (PubChem CID 11605898) has the molecular formula C21H42O2S2Sn and a molecular weight of 509.41 g/mol. Its IUPAC name is O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
PubChem CID11605898
Molecular FormulaC21H42O2S2Sn
Molecular Weight509.41 g/mol
Exact Mass510.16
IUPAC NameO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC
InChIInChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyRRTQQYWQTGEVEL-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate 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

O-hexan-3-yl methylsulfanylmethanethioate
CID 134886877
[(1S)-4-oxo-1-tributylstannylbutyl] N,N-di(propan-2-yl)carbamate
CID 134876140
O-heptadec-1-en-6-yl methylsulfanylmethanethioate
CID 16741421
[(E)-1-tributylstannylhex-2-enyl] acetate
CID 15652301
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
CID 121365643
tributyl(1-ethoxypentyl)stannane
CID 87709895
dipropan-2-yl 1-tributylstannylhexyl phosphate
CID 15306679
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
tert-butyl-dimethyl-[(E,1S)-1-tributylstannylpent-2-enoxy]silane
CID 10601098
methyl (E)-7,7-bis(tributylstannyl)hept-2-enoate
CID 10747444
(2R)-2-amino-2-methylhexanal
CID 144823365

Frequently Asked Questions

What is the IUPAC name of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The IUPAC name of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate (CID 11605898) is O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate is CCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC.
What is the InChIKey of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The InChIKey is RRTQQYWQTGEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate has a molecular weight of 509.41 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate is sourced from PubChem (CID 11605898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).