4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide

C15H21NOS — CID 70116964

IUPAC4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide
SMILESCCNC(=O)CCCc1cccc2c1CCCS2
InChIInChI=1S/C15H21NOS/c1-2-16-15(17)10-4-7-12-6-3-9-14-13(12)8-5-11-18-14/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,16,17)
InChIKeyHDTVEKPYESADMU-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.18
Rot. Bonds5

About 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide

4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide (PubChem CID 70116964) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide
PubChem CID70116964
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide
SMILESCCNC(=O)CCCc1cccc2c1CCCS2
InChIInChI=1S/C15H21NOS/c1-2-16-15(17)10-4-7-12-6-3-9-14-13(12)8-5-11-18-14/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,16,17)
InChIKeyHDTVEKPYESADMU-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide?
The IUPAC name of 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide (CID 70116964) is 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide?
The canonical SMILES for 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide is CCNC(=O)CCCc1cccc2c1CCCS2.
What is the InChIKey of 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide?
The InChIKey is HDTVEKPYESADMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-16-15(17)10-4-7-12-6-3-9-14-13(12)8-5-11-18-14/h3,6,9H,2,4-5,7-8,10-11H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide?
4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide has a molecular weight of 263.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide is sourced from PubChem (CID 70116964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).