3-(4-bromophenyl)sulfanylpyrrolidine

C10H12BrNS — CID 62329644

IUPAC3-(4-bromophenyl)sulfanylpyrrolidine
SMILESBrc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C10H12BrNS/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12H,5-7H2
InChIKeyUPSQZZUZDOKRFM-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.90
Rot. Bonds2

About 3-(4-bromophenyl)sulfanylpyrrolidine

3-(4-bromophenyl)sulfanylpyrrolidine (PubChem CID 62329644) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanylpyrrolidine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanylpyrrolidine
PubChem CID62329644
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name3-(4-bromophenyl)sulfanylpyrrolidine
SMILESBrc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C10H12BrNS/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12H,5-7H2
InChIKeyUPSQZZUZDOKRFM-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanylpyrrolidine?
The IUPAC name of 3-(4-bromophenyl)sulfanylpyrrolidine (CID 62329644) is 3-(4-bromophenyl)sulfanylpyrrolidine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanylpyrrolidine?
The canonical SMILES for 3-(4-bromophenyl)sulfanylpyrrolidine is Brc1ccc(SC2CCNC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanylpyrrolidine?
The InChIKey is UPSQZZUZDOKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12H,5-7H2.
What are the key properties of 3-(4-bromophenyl)sulfanylpyrrolidine?
3-(4-bromophenyl)sulfanylpyrrolidine has a molecular weight of 258.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanylpyrrolidine is sourced from PubChem (CID 62329644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).