1-(3-methylphenyl)sulfanylpyrrolidin-3-ol

C11H15NOS — CID 145382349

IUPAC1-(3-methylphenyl)sulfanylpyrrolidin-3-ol
SMILESCc1cccc(SN2CCC(O)C2)c1
InChIInChI=1S/C11H15NOS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyPEQRTXBGWMYPRQ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol

1-(3-methylphenyl)sulfanylpyrrolidin-3-ol (PubChem CID 145382349) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanylpyrrolidin-3-ol
PubChem CID145382349
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(3-methylphenyl)sulfanylpyrrolidin-3-ol
SMILESCc1cccc(SN2CCC(O)C2)c1
InChIInChI=1S/C11H15NOS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyPEQRTXBGWMYPRQ-UHFFFAOYSA-N
XLogP2.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol?
The IUPAC name of 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol (CID 145382349) is 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol.
What is the SMILES notation for 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol?
The canonical SMILES for 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol is Cc1cccc(SN2CCC(O)C2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol?
The InChIKey is PEQRTXBGWMYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-9-3-2-4-11(7-9)14-12-6-5-10(13)8-12/h2-4,7,10,13H,5-6,8H2,1H3.
What are the key properties of 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol?
1-(3-methylphenyl)sulfanylpyrrolidin-3-ol has a molecular weight of 209.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanylpyrrolidin-3-ol is sourced from PubChem (CID 145382349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).