O-ethyl 3-sulfinooxypropylsulfanylmethanethioate

C6H12O4S3 — CID 154983143

IUPACO-ethyl 3-sulfinooxypropylsulfanylmethanethioate
SMILESCCOC(=S)SCCCOS(=O)O
InChIInChI=1S/C6H12O4S3/c1-2-9-6(11)12-5-3-4-10-13(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyXXQFQHROIIHNTK-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.58
Rot. Bonds6

About O-ethyl 3-sulfinooxypropylsulfanylmethanethioate

O-ethyl 3-sulfinooxypropylsulfanylmethanethioate (PubChem CID 154983143) has the molecular formula C6H12O4S3 and a molecular weight of 244.36 g/mol. Its IUPAC name is O-ethyl 3-sulfinooxypropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 3-sulfinooxypropylsulfanylmethanethioate
PubChem CID154983143
Molecular FormulaC6H12O4S3
Molecular Weight244.36 g/mol
Exact Mass243.99
IUPAC NameO-ethyl 3-sulfinooxypropylsulfanylmethanethioate
SMILESCCOC(=S)SCCCOS(=O)O
InChIInChI=1S/C6H12O4S3/c1-2-9-6(11)12-5-3-4-10-13(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyXXQFQHROIIHNTK-UHFFFAOYSA-N
XLogP1.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
heptadecyl hydrogen sulfite
CID 57062838
O-octyl octylsulfanylmethanethioate
CID 5142489
ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
CID 174427975
CID 174427975
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid
CID 101005820
3-trimethylsilylpropyl hydrogen sulfite
CID 57052636
O-(3-methylbutyl) octylsulfanylmethanethioate
CID 139300843
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
CID 88839002

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-sulfinooxypropylsulfanylmethanethioate?
The IUPAC name of O-ethyl 3-sulfinooxypropylsulfanylmethanethioate (CID 154983143) is O-ethyl 3-sulfinooxypropylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 3-sulfinooxypropylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 3-sulfinooxypropylsulfanylmethanethioate is CCOC(=S)SCCCOS(=O)O.
What is the InChIKey of O-ethyl 3-sulfinooxypropylsulfanylmethanethioate?
The InChIKey is XXQFQHROIIHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S3/c1-2-9-6(11)12-5-3-4-10-13(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of O-ethyl 3-sulfinooxypropylsulfanylmethanethioate?
O-ethyl 3-sulfinooxypropylsulfanylmethanethioate has a molecular weight of 244.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-sulfinooxypropylsulfanylmethanethioate is sourced from PubChem (CID 154983143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).