(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol

C13H19NOS — CID 140545351

IUPAC(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESCc1ccc(SC[C@@H]2CN(C)C[C@H]2O)cc1
InChIInChI=1S/C13H19NOS/c1-10-3-5-12(6-4-10)16-9-11-7-14(2)8-13(11)15/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyPTLAIQBPRUORJE-WCQYABFASA-N
MW237.37 g/mol
LogP2.01
Rot. Bonds3

About (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol

(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 140545351) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID140545351
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESCc1ccc(SC[C@@H]2CN(C)C[C@H]2O)cc1
InChIInChI=1S/C13H19NOS/c1-10-3-5-12(6-4-10)16-9-11-7-14(2)8-13(11)15/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyPTLAIQBPRUORJE-WCQYABFASA-N
XLogP2.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol (CID 140545351) is (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol is Cc1ccc(SC[C@@H]2CN(C)C[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is PTLAIQBPRUORJE-WCQYABFASA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-3-5-12(6-4-10)16-9-11-7-14(2)8-13(11)15/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol?
(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 237.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 140545351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).