[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone

C17H18N2OS — CID 96568451

IUPAC[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C17H18N2OS/c20-17(15-6-9-18-10-7-15)19-11-8-14(12-19)13-21-16-4-2-1-3-5-16/h1-7,9-10,14H,8,11-13H2/t14-/m1/s1
InChIKeyOJWAPVWDTXYPFH-CQSZACIVSA-N
MW298.41 g/mol
LogP3.34
Rot. Bonds4

About [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone

[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 96568451) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID96568451
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C17H18N2OS/c20-17(15-6-9-18-10-7-15)19-11-8-14(12-19)13-21-16-4-2-1-3-5-16/h1-7,9-10,14H,8,11-13H2/t14-/m1/s1
InChIKeyOJWAPVWDTXYPFH-CQSZACIVSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119186986
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923
[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
CID 124855347
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 96568451) is [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@@H](CSc2ccccc2)C1.
What is the InChIKey of [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is OJWAPVWDTXYPFH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-17(15-6-9-18-10-7-15)19-11-8-14(12-19)13-21-16-4-2-1-3-5-16/h1-7,9-10,14H,8,11-13H2/t14-/m1/s1.
What are the key properties of [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 298.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 96568451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).