N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine

C11H15ClN2S — CID 130322468

IUPACN-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine
SMILESClc1cccc(SNCC2CCCN2)c1
InChIInChI=1S/C11H15ClN2S/c12-9-3-1-5-11(7-9)15-14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2
InChIKeyQDOFYQJFLDAJBR-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.69
Rot. Bonds4

About N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine

N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine (PubChem CID 130322468) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine
PubChem CID130322468
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC NameN-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine
SMILESClc1cccc(SNCC2CCCN2)c1
InChIInChI=1S/C11H15ClN2S/c12-9-3-1-5-11(7-9)15-14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2
InChIKeyQDOFYQJFLDAJBR-UHFFFAOYSA-N
XLogP2.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 143059763
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
1-(3-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 122557133
2-[2-(3-chlorophenyl)-2-fluoroethyl]pyrrolidine
CID 105485071
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
(2S)-2-[(3-chlorophenyl)methoxymethyl]pyrrolidine
CID 35754000
2-(3-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514159
1-(3-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)cyclopropane-1-carboxamide
CID 119509968
1-(3-chlorophenyl)-2-piperidin-2-ylethanol
CID 79559914
N-[(3-chlorophenyl)methyl]-N-methyl-3-pyrrolidin-2-ylpropan-1-amine
CID 62480473

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine?
The IUPAC name of N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine (CID 130322468) is N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine.
What is the SMILES notation for N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine?
The canonical SMILES for N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine is Clc1cccc(SNCC2CCCN2)c1.
What is the InChIKey of N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine?
The InChIKey is QDOFYQJFLDAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-9-3-1-5-11(7-9)15-14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2.
What are the key properties of N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine?
N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine has a molecular weight of 242.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine is sourced from PubChem (CID 130322468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).