ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate

C13H17NO3S — CID 64614174

IUPACethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1COc2ccccc2C1N
InChIInChI=1S/C13H17NO3S/c1-2-16-12(15)8-18-11-7-17-10-6-4-3-5-9(10)13(11)14/h3-6,11,13H,2,7-8,14H2,1H3
InChIKeyOBCQGZJEEIFQKV-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds4

About ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate

ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate (PubChem CID 64614174) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
PubChem CID64614174
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1COc2ccccc2C1N
InChIInChI=1S/C13H17NO3S/c1-2-16-12(15)8-18-11-7-17-10-6-4-3-5-9(10)13(11)14/h3-6,11,13H,2,7-8,14H2,1H3
InChIKeyOBCQGZJEEIFQKV-UHFFFAOYSA-N
XLogP1.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64610350
3-(3-methoxypropylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64625862
3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
CID 64612507
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-[(1-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)sulfanyl]acetate
CID 79248246
ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
CID 165145553
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
3-N,3-N-diethyl-3,4-dihydro-2H-chromene-3,4-diamine
CID 43184438
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
3-pyrimidin-2-ylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 64648061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate (CID 64614174) is ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate is CCOC(=O)CSC1COc2ccccc2C1N.
What is the InChIKey of ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate?
The InChIKey is OBCQGZJEEIFQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-16-12(15)8-18-11-7-17-10-6-4-3-5-9(10)13(11)14/h3-6,11,13H,2,7-8,14H2,1H3.
What are the key properties of ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate is sourced from PubChem (CID 64614174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).