2,3-bis(sulfanyl)propan-1-ol;dioctyltin

C19H42OS2Sn — CID 158959103

IUPAC2,3-bis(sulfanyl)propan-1-ol;dioctyltin
SMILESCCCCCCCC[Sn]CCCCCCCC.OCC(S)CS
InChIInChI=1S/2C8H17.C3H8OS2.Sn/c2*1-3-5-7-8-6-4-2;4-1-3(6)2-5;/h2*1,3-8H2,2H3;3-6H,1-2H2;
InChIKeyJMJUJTRYVNJTNO-UHFFFAOYSA-N
MW469.39 g/mol
LogP6.46
Rot. Bonds16

About 2,3-bis(sulfanyl)propan-1-ol;dioctyltin

2,3-bis(sulfanyl)propan-1-ol;dioctyltin (PubChem CID 158959103) has the molecular formula C19H42OS2Sn and a molecular weight of 469.39 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propan-1-ol;dioctyltin.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propan-1-ol;dioctyltin
PubChem CID158959103
Molecular FormulaC19H42OS2Sn
Molecular Weight469.39 g/mol
Exact Mass470.17
IUPAC Name2,3-bis(sulfanyl)propan-1-ol;dioctyltin
SMILESCCCCCCCC[Sn]CCCCCCCC.OCC(S)CS
InChIInChI=1S/2C8H17.C3H8OS2.Sn/c2*1-3-5-7-8-6-4-2;4-1-3(6)2-5;/h2*1,3-8H2,2H3;3-6H,1-2H2;
InChIKeyJMJUJTRYVNJTNO-UHFFFAOYSA-N
XLogP6.46
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

didodecyltin;dihydrate
CID 87238842
boric acid;di(nonyl)tin
CID 174438027
decane-1,2-dithiol
CID 11229528
dioctyltin;3-ethylpentan-2-one
CID 175380783
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
CID 160633618
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
dibutyltin
CID 6484
butyl(3-hydroxypropyl)tin
CID 177489361
2-acetyl-3-oxobutanoic acid;dioctyltin
CID 174495753
chloroethene;dioctyltin
CID 158196482
aminomethyl(hexyl)tin
CID 174792659
dibutyltin;methane
CID 158142869

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propan-1-ol;dioctyltin?
The IUPAC name of 2,3-bis(sulfanyl)propan-1-ol;dioctyltin (CID 158959103) is 2,3-bis(sulfanyl)propan-1-ol;dioctyltin.
What is the SMILES notation for 2,3-bis(sulfanyl)propan-1-ol;dioctyltin?
The canonical SMILES for 2,3-bis(sulfanyl)propan-1-ol;dioctyltin is CCCCCCCC[Sn]CCCCCCCC.OCC(S)CS.
What is the InChIKey of 2,3-bis(sulfanyl)propan-1-ol;dioctyltin?
The InChIKey is JMJUJTRYVNJTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.C3H8OS2.Sn/c2*1-3-5-7-8-6-4-2;4-1-3(6)2-5;/h2*1,3-8H2,2H3;3-6H,1-2H2;.
What are the key properties of 2,3-bis(sulfanyl)propan-1-ol;dioctyltin?
2,3-bis(sulfanyl)propan-1-ol;dioctyltin has a molecular weight of 469.39 g/mol, XLogP of 6.46, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propan-1-ol;dioctyltin is sourced from PubChem (CID 158959103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).