2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane

C26H56O2SSn — CID 174796111

IUPAC2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane
SMILESCCCCCC(C)C.CCCCCCCC[SnH](CCCCCCCC)C(S)C(=O)O
InChIInChI=1S/C8H18.2C8H17.C2H3O2S.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-2(4)1-5;;/h8H,4-7H2,1-3H3;2*1,3-8H2,2H3;1,5H,(H,3,4);;
InChIKeyXJXDQEFLZGLWTP-UHFFFAOYSA-N
MW551.51 g/mol
LogP9.08
Rot. Bonds20

About 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane

2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane (PubChem CID 174796111) has the molecular formula C26H56O2SSn and a molecular weight of 551.51 g/mol. Its IUPAC name is 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane.

Molecular Properties

Compound Name2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane
PubChem CID174796111
Molecular FormulaC26H56O2SSn
Molecular Weight551.51 g/mol
Exact Mass552.30
IUPAC Name2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane
SMILESCCCCCC(C)C.CCCCCCCC[SnH](CCCCCCCC)C(S)C(=O)O
InChIInChI=1S/C8H18.2C8H17.C2H3O2S.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-2(4)1-5;;/h8H,4-7H2,1-3H3;2*1,3-8H2,2H3;1,5H,(H,3,4);;
InChIKeyXJXDQEFLZGLWTP-UHFFFAOYSA-N
XLogP9.08
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane
CID 174712693
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methylnonadecane;propan-2-one
CID 141405407
35-methylhexatriacontan-18-one
CID 154265958
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
2-butyl-18-methylnonadecanoic acid
CID 22376972
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
2-methyloctacosane
CID 519147
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane?
The IUPAC name of 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane (CID 174796111) is 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane.
What is the SMILES notation for 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane?
The canonical SMILES for 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane is CCCCCC(C)C.CCCCCCCC[SnH](CCCCCCCC)C(S)C(=O)O.
What is the InChIKey of 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane?
The InChIKey is XJXDQEFLZGLWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.2C8H17.C2H3O2S.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-2(4)1-5;;/h8H,4-7H2,1-3H3;2*1,3-8H2,2H3;1,5H,(H,3,4);;.
What are the key properties of 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane?
2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane has a molecular weight of 551.51 g/mol, XLogP of 9.08, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane is sourced from PubChem (CID 174796111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).