methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate

C14H19NO3S — CID 107778431

IUPACmethyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@@H](C)O)nc2)CC1
InChIInChI=1S/C14H19NO3S/c1-10(16)12-4-3-11(8-15-12)19-9-14(5-6-14)7-13(17)18-2/h3-4,8,10,16H,5-7,9H2,1-2H3/t10-/m1/s1
InChIKeyBVWMKCWEUCTHIM-SNVBAGLBSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778431) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778431
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@@H](C)O)nc2)CC1
InChIInChI=1S/C14H19NO3S/c1-10(16)12-4-3-11(8-15-12)19-9-14(5-6-14)7-13(17)18-2/h3-4,8,10,16H,5-7,9H2,1-2H3/t10-/m1/s1
InChIKeyBVWMKCWEUCTHIM-SNVBAGLBSA-N
XLogP2.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778431) is methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc([C@@H](C)O)nc2)CC1.
What is the InChIKey of methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is BVWMKCWEUCTHIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(16)12-4-3-11(8-15-12)19-9-14(5-6-14)7-13(17)18-2/h3-4,8,10,16H,5-7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).