[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate

C12H18O4S3 — CID 135045476

IUPAC[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
SMILESCCOC(=S)SC(COC(C)=O)CC1CCSC1=O
InChIInChI=1S/C12H18O4S3/c1-3-15-12(17)19-10(7-16-8(2)13)6-9-4-5-18-11(9)14/h9-10H,3-7H2,1-2H3
InChIKeyRFSYXVKJSPTLBR-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.64
Rot. Bonds6

About [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate

[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate (PubChem CID 135045476) has the molecular formula C12H18O4S3 and a molecular weight of 322.47 g/mol. Its IUPAC name is [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate.

Molecular Properties

Compound Name[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
PubChem CID135045476
Molecular FormulaC12H18O4S3
Molecular Weight322.47 g/mol
Exact Mass322.04
IUPAC Name[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
SMILESCCOC(=S)SC(COC(C)=O)CC1CCSC1=O
InChIInChI=1S/C12H18O4S3/c1-3-15-12(17)19-10(7-16-8(2)13)6-9-4-5-18-11(9)14/h9-10H,3-7H2,1-2H3
InChIKeyRFSYXVKJSPTLBR-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(1,3-dithiolan-2-yl)pentanoate
CID 12726732
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
O-ethyl [1,1-diethoxy-3-(2-oxothiolan-3-yl)propan-2-yl]sulfanylmethanethioate
CID 135033267
3-[3-(2-Ethylpentanoyloxy)propylsulfanyl]propyl 2-ethylpentanoate
CID 239662
(2-Sulfanylidene-1,3-dithiolan-4-yl)methyl 2-ethyl-2-methylpentanoate
CID 255420
Ethyl 3-(2-oxotetrahydro-3-thiophenyl)propanoate
CID 11041823
Bis(2-methylpropyl) thiolane-2,5-dicarboxylate
CID 14993190
Propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 19096304
Ethyl 4-methyl-5-(sulfanylmethyl)thiolane-3-carboxylate
CID 19096314
Ethyl 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
CID 19096319
Ethyl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 19096336
Ethyl 5-(methylsulfanylmethyl)thiolane-3-carboxylate
CID 19096351

Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate?
The IUPAC name of [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate (CID 135045476) is [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate.
What is the SMILES notation for [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate?
The canonical SMILES for [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate is CCOC(=S)SC(COC(C)=O)CC1CCSC1=O.
What is the InChIKey of [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate?
The InChIKey is RFSYXVKJSPTLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S3/c1-3-15-12(17)19-10(7-16-8(2)13)6-9-4-5-18-11(9)14/h9-10H,3-7H2,1-2H3.
What are the key properties of [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate?
[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate has a molecular weight of 322.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate is sourced from PubChem (CID 135045476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).