1-octylsulfanylethyl hydrogen carbonate

C11H22O3S — CID 19418291

IUPAC1-octylsulfanylethyl hydrogen carbonate
SMILESCCCCCCCCSC(C)OC(=O)O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-15-10(2)14-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyFCINEHLNSAECMX-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.12
Rot. Bonds9

About 1-octylsulfanylethyl hydrogen carbonate

1-octylsulfanylethyl hydrogen carbonate (PubChem CID 19418291) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-octylsulfanylethyl hydrogen carbonate.

Molecular Properties

Compound Name1-octylsulfanylethyl hydrogen carbonate
PubChem CID19418291
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name1-octylsulfanylethyl hydrogen carbonate
SMILESCCCCCCCCSC(C)OC(=O)O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-15-10(2)14-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyFCINEHLNSAECMX-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dotriacontylsulfanylpropanoic acid
CID 175148208
heptadecan-2-yl hydrogen carbonate
CID 87300493
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
tris(1-hexylsulfanylethyl) phosphate
CID 87744029
undecylsulfanylformic acid
CID 140960974
icosan-10-yl hydrogen carbonate
CID 151448549
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
octylsulfanyl hydrogen carbonate
CID 19986890

Frequently Asked Questions

What is the IUPAC name of 1-octylsulfanylethyl hydrogen carbonate?
The IUPAC name of 1-octylsulfanylethyl hydrogen carbonate (CID 19418291) is 1-octylsulfanylethyl hydrogen carbonate.
What is the SMILES notation for 1-octylsulfanylethyl hydrogen carbonate?
The canonical SMILES for 1-octylsulfanylethyl hydrogen carbonate is CCCCCCCCSC(C)OC(=O)O.
What is the InChIKey of 1-octylsulfanylethyl hydrogen carbonate?
The InChIKey is FCINEHLNSAECMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-15-10(2)14-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 1-octylsulfanylethyl hydrogen carbonate?
1-octylsulfanylethyl hydrogen carbonate has a molecular weight of 234.36 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanylethyl hydrogen carbonate is sourced from PubChem (CID 19418291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).