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

C12H15NO2S — CID 115232712

IUPACmethyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
SMILESCOC(=O)CNc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H15NO2S/c1-15-12(14)8-13-10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyRBQCPMATBGUOLB-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.31
Rot. Bonds3

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

methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate (PubChem CID 115232712) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
PubChem CID115232712
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
SMILESCOC(=O)CNc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H15NO2S/c1-15-12(14)8-13-10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyRBQCPMATBGUOLB-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
CID 115197135
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
1-amino-3-(3,4-dihydro-2H-thiochromen-6-ylamino)propan-2-ol
CID 115121169
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide
CID 115173559
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate (CID 115232712) is methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate is COC(=O)CNc1ccc2c(c1)CCCS2.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate?
The InChIKey is RBQCPMATBGUOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-12(14)8-13-10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate?
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate has a molecular weight of 237.32 g/mol, XLogP of 2.31, 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-ylamino)acetate is sourced from PubChem (CID 115232712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).