1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane

C22H48O4SSn — CID 173453102

IUPAC1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane
SMILESCCCCCCCCC(S)(CCCCCCCC)C(=O)OC(O)CCCO.[SnH4]
InChIInChI=1S/C22H44O4S.Sn.4H/c1-3-5-7-9-11-13-17-22(27,18-14-12-10-8-6-4-2)21(25)26-20(24)16-15-19-23;;;;;/h20,23-24,27H,3-19H2,1-2H3;;;;;
InChIKeyRNMZFRSUAZJERO-UHFFFAOYSA-N
MW527.40 g/mol
LogP4.34
Rot. Bonds19

About 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane

1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane (PubChem CID 173453102) has the molecular formula C22H48O4SSn and a molecular weight of 527.40 g/mol. Its IUPAC name is 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane.

Molecular Properties

Compound Name1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane
PubChem CID173453102
Molecular FormulaC22H48O4SSn
Molecular Weight527.40 g/mol
Exact Mass528.23
IUPAC Name1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane
SMILESCCCCCCCCC(S)(CCCCCCCC)C(=O)OC(O)CCCO.[SnH4]
InChIInChI=1S/C22H44O4S.Sn.4H/c1-3-5-7-9-11-13-17-22(27,18-14-12-10-8-6-4-2)21(25)26-20(24)16-15-19-23;;;;;/h20,23-24,27H,3-19H2,1-2H3;;;;;
InChIKeyRNMZFRSUAZJERO-UHFFFAOYSA-N
XLogP4.34
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
1-icosoxybutane-1,4-diol
CID 175387447
bis(1-hydroxydodecyl) carbonate
CID 141306739
1-hydroxytetradecyl acetate
CID 6365614
[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
CID 139697711
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-hydroxybutyl tetradecanoate
CID 141075613
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
CID 139836559
1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
CID 140562104

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane?
The IUPAC name of 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane (CID 173453102) is 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane.
What is the SMILES notation for 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane?
The canonical SMILES for 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane is CCCCCCCCC(S)(CCCCCCCC)C(=O)OC(O)CCCO.[SnH4].
What is the InChIKey of 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane?
The InChIKey is RNMZFRSUAZJERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4S.Sn.4H/c1-3-5-7-9-11-13-17-22(27,18-14-12-10-8-6-4-2)21(25)26-20(24)16-15-19-23;;;;;/h20,23-24,27H,3-19H2,1-2H3;;;;;.
What are the key properties of 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane?
1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane has a molecular weight of 527.40 g/mol, XLogP of 4.34, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane is sourced from PubChem (CID 173453102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).