1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride

C12H18ClNOS — CID 3042245

IUPAC1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride
SMILESCl.O=S(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NOS.ClH/c14-15(12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H
InChIKeyVQCMKTSTUBHAGW-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride

1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride (PubChem CID 3042245) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride
PubChem CID3042245
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride
SMILESCl.O=S(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NOS.ClH/c14-15(12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H
InChIKeyVQCMKTSTUBHAGW-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride (CID 3042245) is 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride is Cl.O=S(CCN1CCCC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride?
The InChIKey is VQCMKTSTUBHAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c14-15(12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride?
1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 3042245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).