1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one

C19H21NO2S — CID 130328153

IUPAC1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one
SMILESCC(=O)CC1(CSc2ccncc2-c2ccc(CO)cc2)CC1
InChIInChI=1S/C19H21NO2S/c1-14(22)10-19(7-8-19)13-23-18-6-9-20-11-17(18)16-4-2-15(12-21)3-5-16/h2-6,9,11,21H,7-8,10,12-13H2,1H3
InChIKeyQRLJUGQBFZUWMF-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.09
Rot. Bonds7

About 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one

1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one (PubChem CID 130328153) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one.

Molecular Properties

Compound Name1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one
PubChem CID130328153
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one
SMILESCC(=O)CC1(CSc2ccncc2-c2ccc(CO)cc2)CC1
InChIInChI=1S/C19H21NO2S/c1-14(22)10-19(7-8-19)13-23-18-6-9-20-11-17(18)16-4-2-15(12-21)3-5-16/h2-6,9,11,21H,7-8,10,12-13H2,1H3
InChIKeyQRLJUGQBFZUWMF-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one?
The IUPAC name of 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one (CID 130328153) is 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one.
What is the SMILES notation for 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one?
The canonical SMILES for 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one is CC(=O)CC1(CSc2ccncc2-c2ccc(CO)cc2)CC1.
What is the InChIKey of 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one?
The InChIKey is QRLJUGQBFZUWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14(22)10-19(7-8-19)13-23-18-6-9-20-11-17(18)16-4-2-15(12-21)3-5-16/h2-6,9,11,21H,7-8,10,12-13H2,1H3.
What are the key properties of 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one?
1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one has a molecular weight of 327.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanylmethyl]cyclopropyl]propan-2-one is sourced from PubChem (CID 130328153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).