(3-methoxyphenyl)methyl 2-sulfanylacetate

C10H12O3S — CID 107018257

IUPAC(3-methoxyphenyl)methyl 2-sulfanylacetate
SMILESCOc1cccc(COC(=O)CS)c1
InChIInChI=1S/C10H12O3S/c1-12-9-4-2-3-8(5-9)6-13-10(11)7-14/h2-5,14H,6-7H2,1H3
InChIKeyNSPCIWRFOYRSDE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.67
Rot. Bonds4

About (3-methoxyphenyl)methyl 2-sulfanylacetate

(3-methoxyphenyl)methyl 2-sulfanylacetate (PubChem CID 107018257) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-sulfanylacetate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-sulfanylacetate
PubChem CID107018257
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(3-methoxyphenyl)methyl 2-sulfanylacetate
SMILESCOc1cccc(COC(=O)CS)c1
InChIInChI=1S/C10H12O3S/c1-12-9-4-2-3-8(5-9)6-13-10(11)7-14/h2-5,14H,6-7H2,1H3
InChIKeyNSPCIWRFOYRSDE-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-methoxyphenyl)methyl 6-aminohexanoate
CID 61280031
(3-methoxyphenyl)methyl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436906
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate
CID 58332074
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
CID 88730426
CID 88730426

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-sulfanylacetate?
The IUPAC name of (3-methoxyphenyl)methyl 2-sulfanylacetate (CID 107018257) is (3-methoxyphenyl)methyl 2-sulfanylacetate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-sulfanylacetate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-sulfanylacetate is COc1cccc(COC(=O)CS)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-sulfanylacetate?
The InChIKey is NSPCIWRFOYRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-12-9-4-2-3-8(5-9)6-13-10(11)7-14/h2-5,14H,6-7H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2-sulfanylacetate?
(3-methoxyphenyl)methyl 2-sulfanylacetate has a molecular weight of 212.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-sulfanylacetate is sourced from PubChem (CID 107018257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).