methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate

C13H17NO2S — CID 116857043

IUPACmethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
SMILESCNC(C(=O)OC)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H17NO2S/c1-14-12(13(15)16-2)10-5-6-11-9(8-10)4-3-7-17-11/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyLJXBTAAXQSZRDV-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate

methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate (PubChem CID 116857043) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
PubChem CID116857043
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
SMILESCNC(C(=O)OC)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H17NO2S/c1-14-12(13(15)16-2)10-5-6-11-9(8-10)4-3-7-17-11/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyLJXBTAAXQSZRDV-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
CID 70567084
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951094
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
2-(methylamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 116961596
methyl 2-acetamido-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 116860571
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
N'-cyclopropyl-1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylethane-1,2-diamine
CID 116950660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate (CID 116857043) is methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate is CNC(C(=O)OC)c1ccc2c(c1)CCCS2.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate?
The InChIKey is LJXBTAAXQSZRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14-12(13(15)16-2)10-5-6-11-9(8-10)4-3-7-17-11/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate?
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate has a molecular weight of 251.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate is sourced from PubChem (CID 116857043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).