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

C16H22O4S — CID 107778450

IUPACmethyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cccc(OC)c2[C@@H](C)O)CC1
InChIInChI=1S/C16H22O4S/c1-11(17)15-12(19-2)5-4-6-13(15)21-10-16(7-8-16)9-14(18)20-3/h4-6,11,17H,7-10H2,1-3H3/t11-/m1/s1
InChIKeyDJMWAXYFBBFKSV-LLVKDONJSA-N
MW310.41 g/mol
LogP3.18
Rot. Bonds7

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

methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778450) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778450
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cccc(OC)c2[C@@H](C)O)CC1
InChIInChI=1S/C16H22O4S/c1-11(17)15-12(19-2)5-4-6-13(15)21-10-16(7-8-16)9-14(18)20-3/h4-6,11,17H,7-10H2,1-3H3/t11-/m1/s1
InChIKeyDJMWAXYFBBFKSV-LLVKDONJSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778409
2-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanyl-N-methylacetamide
CID 114232132
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114066181
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778450) is methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cccc(OC)c2[C@@H](C)O)CC1.
What is the InChIKey of methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DJMWAXYFBBFKSV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(17)15-12(19-2)5-4-6-13(15)21-10-16(7-8-16)9-14(18)20-3/h4-6,11,17H,7-10H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).