4-octoxy-4-sulfanylidenebutanoic acid

C12H22O3S — CID 140981961

IUPAC4-octoxy-4-sulfanylidenebutanoic acid
SMILESCCCCCCCCOC(=S)CCC(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyGZFVJJDRZVYIOF-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.56
Rot. Bonds10

About 4-octoxy-4-sulfanylidenebutanoic acid

4-octoxy-4-sulfanylidenebutanoic acid (PubChem CID 140981961) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-octoxy-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name4-octoxy-4-sulfanylidenebutanoic acid
PubChem CID140981961
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name4-octoxy-4-sulfanylidenebutanoic acid
SMILESCCCCCCCCOC(=S)CCC(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyGZFVJJDRZVYIOF-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-dodecoxy-4-sulfanylidenebutanoate
CID 141056422
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
CID 86736515
sodium 4-octoxy-4-sulfanylidenebutanoate
CID 140981960
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
CID 141140813
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
bis(butanedioic acid);decane
CID 159628544
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384

Frequently Asked Questions

What is the IUPAC name of 4-octoxy-4-sulfanylidenebutanoic acid?
The IUPAC name of 4-octoxy-4-sulfanylidenebutanoic acid (CID 140981961) is 4-octoxy-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 4-octoxy-4-sulfanylidenebutanoic acid?
The canonical SMILES for 4-octoxy-4-sulfanylidenebutanoic acid is CCCCCCCCOC(=S)CCC(=O)O.
What is the InChIKey of 4-octoxy-4-sulfanylidenebutanoic acid?
The InChIKey is GZFVJJDRZVYIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-4-5-6-7-10-15-12(16)9-8-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 4-octoxy-4-sulfanylidenebutanoic acid?
4-octoxy-4-sulfanylidenebutanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 140981961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).