methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C16H19NO3S — CID 107778455

IUPACmethyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C#N)ccc2C(C)O)CC1
InChIInChI=1S/C16H19NO3S/c1-11(18)13-4-3-12(9-17)7-14(13)21-10-16(5-6-16)8-15(19)20-2/h3-4,7,11,18H,5-6,8,10H2,1-2H3
InChIKeyZGDLNOWRUXAZKN-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778455) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778455
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C#N)ccc2C(C)O)CC1
InChIInChI=1S/C16H19NO3S/c1-11(18)13-4-3-12(9-17)7-14(13)21-10-16(5-6-16)8-15(19)20-2/h3-4,7,11,18H,5-6,8,10H2,1-2H3
InChIKeyZGDLNOWRUXAZKN-UHFFFAOYSA-N
XLogP3.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778409
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107777447
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000326
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778455) is methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(C#N)ccc2C(C)O)CC1.
What is the InChIKey of methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ZGDLNOWRUXAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(18)13-4-3-12(9-17)7-14(13)21-10-16(5-6-16)8-15(19)20-2/h3-4,7,11,18H,5-6,8,10H2,1-2H3.
What are the key properties of methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).