N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide

C14H19NO3S — CID 29289858

IUPACN-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-14(2,3)13(16)15-11-8-9-19(17,18)12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyYVFOCDPYDUFKON-NSHDSACASA-N
MW281.38 g/mol
LogP2.07
Rot. Bonds1

About N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide

N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide (PubChem CID 29289858) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
PubChem CID29289858
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-14(2,3)13(16)15-11-8-9-19(17,18)12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyYVFOCDPYDUFKON-NSHDSACASA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide (CID 29289858) is N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide?
The InChIKey is YVFOCDPYDUFKON-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)13(16)15-11-8-9-19(17,18)12-7-5-4-6-10(11)12/h4-7,11H,8-9H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide?
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide has a molecular weight of 281.38 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 29289858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).