(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine

C13H19NS — CID 102820351

IUPAC(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
SMILESCc1cccc(CSC[C@@H]2CCCN2)c1
InChIInChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)9-15-10-13-6-3-7-14-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyJYIUFJJDPVBPDU-ZDUSSCGKSA-N
MW221.37 g/mol
LogP2.98
Rot. Bonds4

About (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine

(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine (PubChem CID 102820351) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
PubChem CID102820351
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
SMILESCc1cccc(CSC[C@@H]2CCCN2)c1
InChIInChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)9-15-10-13-6-3-7-14-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyJYIUFJJDPVBPDU-ZDUSSCGKSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62766072
2-[(3-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070956
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
2-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62769476
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
2-[2-(3-methylphenyl)ethyl]azepane
CID 62544067
3-[(3-methylphenyl)methylsulfanyl]piperidine
CID 62766415
2-[(4-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070984
2-(benzylsulfanylmethyl)azetidine
CID 115070954
2-(pyrrolidin-2-ylmethylsulfanylmethyl)phenol
CID 115071010
N-methyl-N-[(3-methylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 61365638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The IUPAC name of (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine (CID 102820351) is (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine is Cc1cccc(CSC[C@@H]2CCCN2)c1.
What is the InChIKey of (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The InChIKey is JYIUFJJDPVBPDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-4-2-5-12(8-11)9-15-10-13-6-3-7-14-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine?
(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine has a molecular weight of 221.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 102820351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).