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

C13H16O2S — CID 116932100

IUPACethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)9-10-5-6-12-11(8-10)4-3-7-16-12/h5-6,8H,2-4,7,9H2,1H3
InChIKeyMQCQNNJKAVVCBW-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.83
Rot. Bonds3

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

ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate (PubChem CID 116932100) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
PubChem CID116932100
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)9-10-5-6-12-11(8-10)4-3-7-16-12/h5-6,8H,2-4,7,9H2,1H3
InChIKeyMQCQNNJKAVVCBW-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
ethyl 2-(3,4-dihydro-2H-chromen-7-yl)acetate
CID 105475566
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate (CID 116932100) is ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CCCS2.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate?
The InChIKey is MQCQNNJKAVVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-15-13(14)9-10-5-6-12-11(8-10)4-3-7-16-12/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate?
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate has a molecular weight of 236.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate is sourced from PubChem (CID 116932100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).