methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C8H10ClNO3S — CID 156895735

IUPACmethyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(S(=O)Cl)c1C
InChIInChI=1S/C8H10ClNO3S/c1-4-6(8(11)13-3)10-5(2)7(4)14(9)12/h10H,1-3H3
InChIKeyKQEHBJJCGHPBTO-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.68
Rot. Bonds2

About methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 156895735) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID156895735
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Namemethyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(S(=O)Cl)c1C
InChIInChI=1S/C8H10ClNO3S/c1-4-6(8(11)13-3)10-5(2)7(4)14(9)12/h10H,1-3H3
InChIKeyKQEHBJJCGHPBTO-UHFFFAOYSA-N
XLogP1.68
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 15320684
methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101200022
ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 170711792
methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2242891
methyl 3-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11819614
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216
methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
CID 139182447
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-chloro-2-chlorosulfinyl-3-methoxybenzoate
CID 167519221
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 156895735) is methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(S(=O)Cl)c1C.
What is the InChIKey of methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KQEHBJJCGHPBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c1-4-6(8(11)13-3)10-5(2)7(4)14(9)12/h10H,1-3H3.
What are the key properties of methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 235.69 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 156895735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).