(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide

C15H20ClNO2S — CID 124889907

IUPAC(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](CN2CCC[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-5-2-1-4-13(14)15-6-3-8-17(15)10-12-7-9-20(18,19)11-12/h1-2,4-5,12,15H,3,6-11H2/t12-,15+/m0/s1
InChIKeyKNSPGYUFKOUQSK-SWLSCSKDSA-N
MW313.85 g/mol
LogP2.91
Rot. Bonds3

About (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide

(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 124889907) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID124889907
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](CN2CCC[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-5-2-1-4-13(14)15-6-3-8-17(15)10-12-7-9-20(18,19)11-12/h1-2,4-5,12,15H,3,6-11H2/t12-,15+/m0/s1
InChIKeyKNSPGYUFKOUQSK-SWLSCSKDSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124732262
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 60505498
4-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 84806276
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735960
2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
2-(2-chlorophenyl)-1-methyliodanuidylpyrrolidine
CID 166157768
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 90100839
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
CID 120739386
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944638
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
CID 66217551

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide (CID 124889907) is (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](CN2CCC[C@@H]2c2ccccc2Cl)C1.
What is the InChIKey of (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is KNSPGYUFKOUQSK-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-14-5-2-1-4-13(14)15-6-3-8-17(15)10-12-7-9-20(18,19)11-12/h1-2,4-5,12,15H,3,6-11H2/t12-,15+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide?
(3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 313.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 124889907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).