O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate

C14H24O4S3 — CID 135033267

IUPACO-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC1CCSC1=O)C(OCC)OCC
InChIInChI=1S/C14H24O4S3/c1-4-16-13(17-5-2)11(21-14(19)18-6-3)9-10-7-8-20-12(10)15/h10-11,13H,4-9H2,1-3H3
InChIKeyJOPOAEGPAMKBPV-UHFFFAOYSA-N
MW352.54 g/mol
LogP3.48
Rot. Bonds9

About O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate

O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate (PubChem CID 135033267) has the molecular formula C14H24O4S3 and a molecular weight of 352.54 g/mol. Its IUPAC name is O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
PubChem CID135033267
Molecular FormulaC14H24O4S3
Molecular Weight352.54 g/mol
Exact Mass352.08
IUPAC NameO-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC1CCSC1=O)C(OCC)OCC
InChIInChI=1S/C14H24O4S3/c1-4-16-13(17-5-2)11(21-14(19)18-6-3)9-10-7-8-20-12(10)15/h10-11,13H,4-9H2,1-3H3
InChIKeyJOPOAEGPAMKBPV-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Bis[3-(2-oxothiolan-3-yl)propyl] carbonate
CID 135033254
O-ethyl [1-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propoxy]carbonyloxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
CID 135032660
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate (CID 135033267) is O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CC1CCSC1=O)C(OCC)OCC.
What is the InChIKey of O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
The InChIKey is JOPOAEGPAMKBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S3/c1-4-16-13(17-5-2)11(21-14(19)18-6-3)9-10-7-8-20-12(10)15/h10-11,13H,4-9H2,1-3H3.
What are the key properties of O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate?
O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate has a molecular weight of 352.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 135033267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).