12-sulfanyldodecyl hydrogen sulfite

C12H26O3S2 — CID 118452913

IUPAC12-sulfanyldodecyl hydrogen sulfite
SMILESO=S(O)OCCCCCCCCCCCCS
InChIInChI=1S/C12H26O3S2/c13-17(14)15-11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,1-12H2,(H,13,14)
InChIKeyCXPSRRSHRKLCEO-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.97
Rot. Bonds13

About 12-sulfanyldodecyl hydrogen sulfite

12-sulfanyldodecyl hydrogen sulfite (PubChem CID 118452913) has the molecular formula C12H26O3S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 12-sulfanyldodecyl hydrogen sulfite.

Molecular Properties

Compound Name12-sulfanyldodecyl hydrogen sulfite
PubChem CID118452913
Molecular FormulaC12H26O3S2
Molecular Weight282.47 g/mol
Exact Mass282.13
IUPAC Name12-sulfanyldodecyl hydrogen sulfite
SMILESO=S(O)OCCCCCCCCCCCCS
InChIInChI=1S/C12H26O3S2/c13-17(14)15-11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,1-12H2,(H,13,14)
InChIKeyCXPSRRSHRKLCEO-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptadecyl hydrogen sulfite
CID 57062838
nonadecyl hydrogen sulfite
CID 57310669
10-methylundecyl hydrogen sulfite
CID 175162504
2-hydroxyethyl hydrogen sulfite
CID 6914275
3-trimethylsilylpropyl hydrogen sulfite
CID 57052636
2-(6-sulfanylhexoxy)ethanol
CID 88540112
3-nitropropyl hydrogen sulfite
CID 174785156
3-sulfinooxypropyl hydrogen sulfate
CID 54529946
4-sulfanylbutane-1-sulfinic acid
CID 12725657
2-hydroxyethyl hydrogen sulfite;oxolane
CID 174876334
7-sulfanyloxyheptane-1-thiol
CID 141117281
8-sulfanyloctyl acetate
CID 19068319

Frequently Asked Questions

What is the IUPAC name of 12-sulfanyldodecyl hydrogen sulfite?
The IUPAC name of 12-sulfanyldodecyl hydrogen sulfite (CID 118452913) is 12-sulfanyldodecyl hydrogen sulfite.
What is the SMILES notation for 12-sulfanyldodecyl hydrogen sulfite?
The canonical SMILES for 12-sulfanyldodecyl hydrogen sulfite is O=S(O)OCCCCCCCCCCCCS.
What is the InChIKey of 12-sulfanyldodecyl hydrogen sulfite?
The InChIKey is CXPSRRSHRKLCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S2/c13-17(14)15-11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,1-12H2,(H,13,14).
What are the key properties of 12-sulfanyldodecyl hydrogen sulfite?
12-sulfanyldodecyl hydrogen sulfite has a molecular weight of 282.47 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanyldodecyl hydrogen sulfite is sourced from PubChem (CID 118452913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).