1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine

C13H19NS — CID 71221184

IUPAC1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine
SMILESCC1CN(C)CC1CSc1ccccc1
InChIInChI=1S/C13H19NS/c1-11-8-14(2)9-12(11)10-15-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyRLHMJYVZAWNNOS-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.98
Rot. Bonds3

About 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine

1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine (PubChem CID 71221184) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine
PubChem CID71221184
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine
SMILESCC1CN(C)CC1CSc1ccccc1
InChIInChI=1S/C13H19NS/c1-11-8-14(2)9-12(11)10-15-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyRLHMJYVZAWNNOS-UHFFFAOYSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine?
The IUPAC name of 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine (CID 71221184) is 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine is CC1CN(C)CC1CSc1ccccc1.
What is the InChIKey of 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine?
The InChIKey is RLHMJYVZAWNNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-8-14(2)9-12(11)10-15-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine?
1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine has a molecular weight of 221.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(phenylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 71221184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).