(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one

C19H29NO2S — CID 95974651

IUPAC(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H]1CCN(C(=O)[C@H](C)SCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyPQGOJTXYGDFISX-FUHWJXTLSA-N
MW335.51 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one

(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 95974651) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID95974651
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H]1CCN(C(=O)[C@H](C)SCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyPQGOJTXYGDFISX-FUHWJXTLSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771
(2S)-2-amino-1-[4-(3-methylbutoxy)piperidin-1-yl]-4-phenylbutan-1-one
CID 155955397
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
1-[2-[(3R)-3-(3-methylbutoxy)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 96784337
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 119663139
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
(2R)-2-amino-1-[(3R)-3-(2-methylpropoxy)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124681786
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one (CID 95974651) is (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one is CC(C)CCO[C@@H]1CCN(C(=O)[C@H](C)SCc2ccccc2)C1.
What is the InChIKey of (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PQGOJTXYGDFISX-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 335.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).