methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate

C10H13NO2S — CID 63807676

IUPACmethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(CN)cc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyNXTUYOFJLQYTBL-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate

methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate (PubChem CID 63807676) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
PubChem CID63807676
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(CN)cc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyNXTUYOFJLQYTBL-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
CID 11142882
(4-ethylsulfanylphenyl)methanamine
CID 12842467
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate (CID 63807676) is methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate is COC(=O)CSc1ccc(CN)cc1.
What is the InChIKey of methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The InChIKey is NXTUYOFJLQYTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,6-7,11H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate?
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate has a molecular weight of 211.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63807676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).