methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate

C10H5Cl3O2S — CID 13162960

IUPACmethyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(Cl)c(Cl)c-2cs1
InChIInChI=1S/C10H5Cl3O2S/c1-15-10(14)6-2-4-5(3-16-6)8(12)9(13)7(4)11/h2-3H,1H3
InChIKeySMPXRKSDFUIOLO-UHFFFAOYSA-N
MW295.57 g/mol
LogP4.60
Rot. Bonds1

About methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate

methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate (PubChem CID 13162960) has the molecular formula C10H5Cl3O2S and a molecular weight of 295.57 g/mol. Its IUPAC name is methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate
PubChem CID13162960
Molecular FormulaC10H5Cl3O2S
Molecular Weight295.57 g/mol
Exact Mass293.91
IUPAC Namemethyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c(Cl)c(Cl)c-2cs1
InChIInChI=1S/C10H5Cl3O2S/c1-15-10(14)6-2-4-5(3-16-6)8(12)9(13)7(4)11/h2-3H,1H3
InChIKeySMPXRKSDFUIOLO-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
methyl 4-(3-chloro-5-hydroxyphenyl)thiophene-2-carboxylate
CID 53221429
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
ethane;methyl 4-ethylthiophene-2-carboxylate
CID 143588427
5-methoxycarbonylthiophene-3-diazonium
CID 15533896
methyl 4-(5-fluoropyrimidin-2-yl)thiophene-2-carboxylate
CID 169144684
methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate
CID 167222368
methyl 3-(3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172925
methyl 4-(3-ethylphenyl)thiophene-2-carboxylate
CID 174626867
5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate
CID 15533895
methyl 4-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]thiophene-2-carboxylate
CID 139533823
amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
CID 174448906

Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate?
The IUPAC name of methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate (CID 13162960) is methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate.
What is the SMILES notation for methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate?
The canonical SMILES for methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate is COC(=O)c1cc2c(Cl)c(Cl)c(Cl)c-2cs1.
What is the InChIKey of methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate?
The InChIKey is SMPXRKSDFUIOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3O2S/c1-15-10(14)6-2-4-5(3-16-6)8(12)9(13)7(4)11/h2-3H,1H3.
What are the key properties of methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate?
methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate has a molecular weight of 295.57 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate is sourced from PubChem (CID 13162960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).