methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C14H18O3S — CID 114000490

IUPACmethyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(CO)cc2)CC1
InChIInChI=1S/C14H18O3S/c1-17-13(16)8-14(6-7-14)10-18-12-4-2-11(9-15)3-5-12/h2-5,15H,6-10H2,1H3
InChIKeyCHCNTWWQVQXDSM-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000490) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000490
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(CO)cc2)CC1
InChIInChI=1S/C14H18O3S/c1-17-13(16)8-14(6-7-14)10-18-12-4-2-11(9-15)3-5-12/h2-5,15H,6-10H2,1H3
InChIKeyCHCNTWWQVQXDSM-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778347
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778406
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778835
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 114000490) is methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(CO)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CHCNTWWQVQXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-17-13(16)8-14(6-7-14)10-18-12-4-2-11(9-15)3-5-12/h2-5,15H,6-10H2,1H3.
What are the key properties of methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 266.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).