2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate

C10H18O4S4 — CID 19891100

IUPAC2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)OCCS)OCCS
InChIInChI=1S/C10H18O4S4/c11-9(13-3-5-15)1-7-17-18-8-2-10(12)14-4-6-16/h15-16H,1-8H2
InChIKeyVIWLSNZYUSQPIT-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.09
Rot. Bonds11

About 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate

2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate (PubChem CID 19891100) has the molecular formula C10H18O4S4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate.

Molecular Properties

Compound Name2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
PubChem CID19891100
Molecular FormulaC10H18O4S4
Molecular Weight330.52 g/mol
Exact Mass330.01
IUPAC Name2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)OCCS)OCCS
InChIInChI=1S/C10H18O4S4/c11-9(13-3-5-15)1-7-17-18-8-2-10(12)14-4-6-16/h15-16H,1-8H2
InChIKeyVIWLSNZYUSQPIT-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
methyl-λ2-stannane;tris(2-sulfanylethyl nonanoate)
CID 173443930
CID 173449711
CID 173449711
bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
CID 20751692
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
bis(6-sulfanylhexyl) hexanedioate
CID 20732695

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate?
The IUPAC name of 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate (CID 19891100) is 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate.
What is the SMILES notation for 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate?
The canonical SMILES for 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate is O=C(CCSSCCC(=O)OCCS)OCCS.
What is the InChIKey of 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate?
The InChIKey is VIWLSNZYUSQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S4/c11-9(13-3-5-15)1-7-17-18-8-2-10(12)14-4-6-16/h15-16H,1-8H2.
What are the key properties of 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate?
2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate has a molecular weight of 330.52 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate is sourced from PubChem (CID 19891100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).