octylsulfanyl hydrogen carbonate

C9H18O3S — CID 19986890

IUPACoctylsulfanyl hydrogen carbonate
SMILESCCCCCCCCSOC(=O)O
InChIInChI=1S/C9H18O3S/c1-2-3-4-5-6-7-8-13-12-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyVDFHHXCZFVOGRS-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.69
Rot. Bonds8

About octylsulfanyl hydrogen carbonate

octylsulfanyl hydrogen carbonate (PubChem CID 19986890) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is octylsulfanyl hydrogen carbonate.

Molecular Properties

Compound Nameoctylsulfanyl hydrogen carbonate
PubChem CID19986890
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nameoctylsulfanyl hydrogen carbonate
SMILESCCCCCCCCSOC(=O)O
InChIInChI=1S/C9H18O3S/c1-2-3-4-5-6-7-8-13-12-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyVDFHHXCZFVOGRS-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

triacontylsulfanyl propanoate
CID 87702124
3-oxo-3-tetradecylsulfanyloxypropanoic acid
CID 139775298
1-hexylsulfanyloxysulfanylhexane
CID 87712017
undecylsulfanylformic acid
CID 140960974
1-hydroperoxysulfanyloctane diphosphate
CID 22766196
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
3-octadecylsulfanylpropanamide
CID 21260142
icosane;oxalic acid
CID 175691290
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
methyl (hexyldisulfanyl)formate
CID 88806966

Frequently Asked Questions

What is the IUPAC name of octylsulfanyl hydrogen carbonate?
The IUPAC name of octylsulfanyl hydrogen carbonate (CID 19986890) is octylsulfanyl hydrogen carbonate.
What is the SMILES notation for octylsulfanyl hydrogen carbonate?
The canonical SMILES for octylsulfanyl hydrogen carbonate is CCCCCCCCSOC(=O)O.
What is the InChIKey of octylsulfanyl hydrogen carbonate?
The InChIKey is VDFHHXCZFVOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-3-4-5-6-7-8-13-12-9(10)11/h2-8H2,1H3,(H,10,11).
What are the key properties of octylsulfanyl hydrogen carbonate?
octylsulfanyl hydrogen carbonate has a molecular weight of 206.31 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octylsulfanyl hydrogen carbonate is sourced from PubChem (CID 19986890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).