[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride

C14H18ClNO3S2 — CID 168673657

IUPAC[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1CCCSc1ccccc1
InChIInChI=1S/C14H18ClNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2
InChIKeyLCYPZULUNNUDCZ-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.59
Rot. Bonds7

About [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride

[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673657) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673657
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1CCCSc1ccccc1
InChIInChI=1S/C14H18ClNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2
InChIKeyLCYPZULUNNUDCZ-UHFFFAOYSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676424
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
CID 168663037
[1-[4-(N-methylanilino)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672929
[5-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673651
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
[5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673730
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
[1-(2-imidazo[1,2-a]pyridin-3-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673717
[5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673791
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672934

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride (CID 168673657) is [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1CCCSc1ccccc1.
What is the InChIKey of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is LCYPZULUNNUDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2.
What are the key properties of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride?
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 347.89 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).