(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol

C9H12N2O5S2 — CID 75397596

IUPAC(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC[C@H](O)C2)s1
InChIInChI=1S/C9H12N2O5S2/c1-18(15,16)8-4-7(11(13)14)9(17-8)10-3-2-6(12)5-10/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGYCQRXNSCNCQPB-LURJTMIESA-N
MW292.34 g/mol
LogP0.63
Rot. Bonds3

About (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol

(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol (PubChem CID 75397596) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
PubChem CID75397596
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC[C@H](O)C2)s1
InChIInChI=1S/C9H12N2O5S2/c1-18(15,16)8-4-7(11(13)14)9(17-8)10-3-2-6(12)5-10/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyGYCQRXNSCNCQPB-LURJTMIESA-N
XLogP0.63
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
CID 133440701
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133424283
1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430803
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 167810078
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133479976
2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
CID 133440475

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol (CID 75397596) is (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol is CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC[C@H](O)C2)s1.
What is the InChIKey of (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol?
The InChIKey is GYCQRXNSCNCQPB-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O5S2/c1-18(15,16)8-4-7(11(13)14)9(17-8)10-3-2-6(12)5-10/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol?
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol has a molecular weight of 292.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 75397596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).