1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone

C15H27NO3S2 — CID 97427285

IUPAC1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CSC2CCCC2)C1
InChIInChI=1S/C15H27NO3S2/c1-15(2,3)21(18,19)13-8-9-16(10-13)14(17)11-20-12-6-4-5-7-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyFAHZMNIVTZTYCM-ZDUSSCGKSA-N
MW333.52 g/mol
LogP2.48
Rot. Bonds4

About 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone

1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone (PubChem CID 97427285) has the molecular formula C15H27NO3S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
PubChem CID97427285
Molecular FormulaC15H27NO3S2
Molecular Weight333.52 g/mol
Exact Mass333.14
IUPAC Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CSC2CCCC2)C1
InChIInChI=1S/C15H27NO3S2/c1-15(2,3)21(18,19)13-8-9-16(10-13)14(17)11-20-12-6-4-5-7-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyFAHZMNIVTZTYCM-ZDUSSCGKSA-N
XLogP2.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
CID 71805978
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 97417143
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-indol-1-ylethanone
CID 71805982
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 97427256
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
1-(3-aminopyrrolidin-1-yl)-2-cyclopropylsulfanylethanone
CID 84669604
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-cyclopentylsulfanylethanone
CID 71809508
2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 129373887
(3R)-3-tert-butylsulfonyl-1-cyclohexylsulfonylpyrrolidine
CID 97417153
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
CID 114626671

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone (CID 97427285) is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone is CC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CSC2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone?
The InChIKey is FAHZMNIVTZTYCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO3S2/c1-15(2,3)21(18,19)13-8-9-16(10-13)14(17)11-20-12-6-4-5-7-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone?
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone has a molecular weight of 333.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone is sourced from PubChem (CID 97427285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).