N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine

C16H23NO3S — CID 81141160

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CCS(=O)(=O)C2)c2ccccc2O1
InChIInChI=1S/C16H23NO3S/c1-16(2)9-14(13-5-3-4-6-15(13)20-16)17-10-12-7-8-21(18,19)11-12/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyHEADHHXBRGZLMH-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.31
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 81141160) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID81141160
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CCS(=O)(=O)C2)c2ccccc2O1
InChIInChI=1S/C16H23NO3S/c1-16(2)9-14(13-5-3-4-6-15(13)20-16)17-10-12-7-8-21(18,19)11-12/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyHEADHHXBRGZLMH-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81139554
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 54915639
N'-cyclopropyl-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-N'-methylethane-1,2-diamine
CID 81142613
N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 54915460
2-[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]methyl]phenol
CID 115697977
N-(1,4-dithian-2-ylmethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 115727364
N-(2-methoxy-2-methylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 115728687
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-N,N-diethylacetamide
CID 115712626
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3,4-dihydrochromene-4-carboxamide
CID 167987943
ethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]acetate
CID 81136675
N-(3-butoxypropyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 115704436
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 81141160) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(NCC2CCS(=O)(=O)C2)c2ccccc2O1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is HEADHHXBRGZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2)9-14(13-5-3-4-6-15(13)20-16)17-10-12-7-8-21(18,19)11-12/h3-6,12,14,17H,7-11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 309.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 81141160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).