2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate

C12H14O3S — CID 116862954

IUPAC2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14O3S/c13-5-6-15-12(14)10-3-4-11-9(8-10)2-1-7-16-11/h3-4,8,13H,1-2,5-7H2
InChIKeyZDJWXMDVCSFBQZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.87
Rot. Bonds3

About 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate

2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate (PubChem CID 116862954) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
PubChem CID116862954
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
SMILESO=C(OCCO)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14O3S/c13-5-6-15-12(14)10-3-4-11-9(8-10)2-1-7-16-11/h3-4,8,13H,1-2,5-7H2
InChIKeyZDJWXMDVCSFBQZ-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
3,4-dihydro-2H-thiochromen-6-yl(piperidin-4-yl)methanone
CID 116916957
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate (CID 116862954) is 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate is O=C(OCCO)c1ccc2c(c1)CCCS2.
What is the InChIKey of 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate?
The InChIKey is ZDJWXMDVCSFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-5-6-15-12(14)10-3-4-11-9(8-10)2-1-7-16-11/h3-4,8,13H,1-2,5-7H2.
What are the key properties of 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate?
2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate is sourced from PubChem (CID 116862954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).