6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate

C7H9O2S4- — CID 100920952

IUPAC6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate
SMILESCCOC(=O)SC1=C([S-])SCCS1
InChIInChI=1S/C7H10O2S4/c1-2-9-7(8)13-6-5(10)11-3-4-12-6/h10H,2-4H2,1H3/p-1
InChIKeyLCRWELGFOQMAGJ-UHFFFAOYSA-M
MW253.41 g/mol
LogP3.03
Rot. Bonds2

About 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate

6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate (PubChem CID 100920952) has the molecular formula C7H9O2S4- and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate.

Molecular Properties

Compound Name6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate
PubChem CID100920952
Molecular FormulaC7H9O2S4-
Molecular Weight253.41 g/mol
Exact Mass252.95
IUPAC Name6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate
SMILESCCOC(=O)SC1=C([S-])SCCS1
InChIInChI=1S/C7H10O2S4/c1-2-9-7(8)13-6-5(10)11-3-4-12-6/h10H,2-4H2,1H3/p-1
InChIKeyLCRWELGFOQMAGJ-UHFFFAOYSA-M
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2,4,6-trimethylphenyl)sulfanylformate
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ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate
CID 15204970
ethyl difluoroboranylformate
CID 16661516
1,3-dithiolan-2-ylidene(ethoxy)methanol
CID 13461147
ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
CID 22943127
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
CID 138501368
ethyl (2-methylpyrimidin-4-yl)sulfanylformate
CID 174893044
ethyl (2Z)-2-(thiolan-2-ylidene)acetate
CID 14960020
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
CID 131075691
ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate
CID 135002640

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate?
The IUPAC name of 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate (CID 100920952) is 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate.
What is the SMILES notation for 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate?
The canonical SMILES for 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate is CCOC(=O)SC1=C([S-])SCCS1.
What is the InChIKey of 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate?
The InChIKey is LCRWELGFOQMAGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2S4/c1-2-9-7(8)13-6-5(10)11-3-4-12-6/h10H,2-4H2,1H3/p-1.
What are the key properties of 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate?
6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate has a molecular weight of 253.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonylsulfanyl-2,3-dihydro-1,4-dithiine-5-thiolate is sourced from PubChem (CID 100920952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).