methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

C11H14ClNO4S3 — CID 99982681

IUPACmethyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C11H14ClNO4S3/c1-17-10(14)7-18-8-4-5-13(6-8)20(15,16)11-3-2-9(12)19-11/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeyUZWILWMOZVBIJY-QMMMGPOBSA-N
MW355.89 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982681) has the molecular formula C11H14ClNO4S3 and a molecular weight of 355.89 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID99982681
Molecular FormulaC11H14ClNO4S3
Molecular Weight355.89 g/mol
Exact Mass354.98
IUPAC Namemethyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C11H14ClNO4S3/c1-17-10(14)7-18-8-4-5-13(6-8)20(15,16)11-3-2-9(12)19-11/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeyUZWILWMOZVBIJY-QMMMGPOBSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584698
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
methyl 2-[(3S)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99873589
methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982735
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62215968
1-(5-chlorothiophen-2-yl)sulfonyl-4-(fluoromethyl)piperidine
CID 155976722
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
1-(5-chlorothiophen-2-yl)sulfonyl-4-[(4-methoxyphenyl)sulfanylmethyl]piperidine
CID 71800978
1-(5-chlorothiophen-2-yl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77039217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 99982681) is methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is UZWILWMOZVBIJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNO4S3/c1-17-10(14)7-18-8-4-5-13(6-8)20(15,16)11-3-2-9(12)19-11/h2-3,8H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 355.89 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).