dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate

C26H54O2S2Sn — CID 160888444

IUPACdioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate
SMILESCC(=O)OC(S)(S)CCCCC(C)C.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20O2S2.2C8H17.Sn/c1-8(2)6-4-5-7-10(13,14)12-9(3)11;2*1-3-5-7-8-6-4-2;/h8,13-14H,4-7H2,1-3H3;2*1,3-8H2,2H3;
InChIKeySNYHGTSBKABCLY-UHFFFAOYSA-N
MW581.56 g/mol
LogP9.53
Rot. Bonds20

About dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate

dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate (PubChem CID 160888444) has the molecular formula C26H54O2S2Sn and a molecular weight of 581.56 g/mol. Its IUPAC name is dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate.

Molecular Properties

Compound Namedioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate
PubChem CID160888444
Molecular FormulaC26H54O2S2Sn
Molecular Weight581.56 g/mol
Exact Mass582.26
IUPAC Namedioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate
SMILESCC(=O)OC(S)(S)CCCCC(C)C.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20O2S2.2C8H17.Sn/c1-8(2)6-4-5-7-10(13,14)12-9(3)11;2*1-3-5-7-8-6-4-2;/h8,13-14H,4-7H2,1-3H3;2*1,3-8H2,2H3;
InChIKeySNYHGTSBKABCLY-UHFFFAOYSA-N
XLogP9.53
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate 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

dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
2-methylnonadecane;propan-2-one
CID 141405407
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
heptane;3-methylbutyl acetate
CID 89407384
35-methylhexatriacontan-18-one
CID 154265958
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
2-methylheptane;propan-2-ol;propan-2-one
CID 175261137
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methyldecane
CID 23415
2-methylpentaoctacontane
CID 90745672
2-methyltetratriacontane
CID 14275207

Frequently Asked Questions

What is the IUPAC name of dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate?
The IUPAC name of dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate (CID 160888444) is dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate.
What is the SMILES notation for dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate?
The canonical SMILES for dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate is CC(=O)OC(S)(S)CCCCC(C)C.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate?
The InChIKey is SNYHGTSBKABCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2.2C8H17.Sn/c1-8(2)6-4-5-7-10(13,14)12-9(3)11;2*1-3-5-7-8-6-4-2;/h8,13-14H,4-7H2,1-3H3;2*1,3-8H2,2H3;.
What are the key properties of dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate?
dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate has a molecular weight of 581.56 g/mol, XLogP of 9.53, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate is sourced from PubChem (CID 160888444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).