methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C16H22O3S — CID 107778409

IUPACmethyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(O)c1ccccc1SCC1(CC(=O)OC)CC1
InChIInChI=1S/C16H22O3S/c1-3-13(17)12-6-4-5-7-14(12)20-11-16(8-9-16)10-15(18)19-2/h4-7,13,17H,3,8-11H2,1-2H3
InChIKeyCDGUORSJIPNSDZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778409) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778409
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(O)c1ccccc1SCC1(CC(=O)OC)CC1
InChIInChI=1S/C16H22O3S/c1-3-13(17)12-6-4-5-7-14(12)20-11-16(8-9-16)10-15(18)19-2/h4-7,13,17H,3,8-11H2,1-2H3
InChIKeyCDGUORSJIPNSDZ-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778450
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-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778409) is methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is CCC(O)c1ccccc1SCC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CDGUORSJIPNSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-3-13(17)12-6-4-5-7-14(12)20-11-16(8-9-16)10-15(18)19-2/h4-7,13,17H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 294.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).