1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol

C18H21NOS — CID 74241252

IUPAC1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCSc1cccc(CN2CCC(O)(c3ccccc3)C2)c1
InChIInChI=1S/C18H21NOS/c1-21-17-9-5-6-15(12-17)13-19-11-10-18(20,14-19)16-7-3-2-4-8-16/h2-9,12,20H,10-11,13-14H2,1H3
InChIKeyYFSRVZWESBGALR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol

1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol (PubChem CID 74241252) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
PubChem CID74241252
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCSc1cccc(CN2CCC(O)(c3ccccc3)C2)c1
InChIInChI=1S/C18H21NOS/c1-21-17-9-5-6-15(12-17)13-19-11-10-18(20,14-19)16-7-3-2-4-8-16/h2-9,12,20H,10-11,13-14H2,1H3
InChIKeyYFSRVZWESBGALR-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99962045
(3R)-1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 51590100
1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 16674082
(3R)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 51595829
(3S)-1-[(6-methoxy-3-pyridinyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99926029
(3S)-1-[[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-3-phenylpyrrolidin-3-ol
CID 124802517
1-benzyl-3-(4-fluorophenyl)piperidin-3-ol;hydrochloride
CID 139758416
(3S,4S)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylsulfanylphenyl)methyl]piperidin-4-ol
CID 133112471
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
1-benzyl-4-(3,5-difluorophenyl)piperidin-4-ol
CID 139966182
1-benzyl-3-naphthalen-1-ylpyrrolidin-3-ol
CID 2894128
(3R)-1-[(1-benzylimidazol-2-yl)methyl]-3-phenylpyrrolidin-3-ol
CID 124753933

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol (CID 74241252) is 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol is CSc1cccc(CN2CCC(O)(c3ccccc3)C2)c1.
What is the InChIKey of 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
The InChIKey is YFSRVZWESBGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-21-17-9-5-6-15(12-17)13-19-11-10-18(20,14-19)16-7-3-2-4-8-16/h2-9,12,20H,10-11,13-14H2,1H3.
What are the key properties of 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol?
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol has a molecular weight of 299.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 74241252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).