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

C16H23NO3S — CID 81139554

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CCCS2(=O)=O)c2ccccc2O1
InChIInChI=1S/C16H23NO3S/c1-16(2)10-14(13-7-3-4-8-15(13)20-16)17-11-12-6-5-9-21(12,18)19/h3-4,7-8,12,14,17H,5-6,9-11H2,1-2H3
InChIKeyVBHAGJBAXBTCGN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.46
Rot. Bonds3

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

N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 81139554) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID81139554
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCC2CCCS2(=O)=O)c2ccccc2O1
InChIInChI=1S/C16H23NO3S/c1-16(2)10-14(13-7-3-4-8-15(13)20-16)17-11-12-6-5-9-21(12,18)19/h3-4,7-8,12,14,17H,5-6,9-11H2,1-2H3
InChIKeyVBHAGJBAXBTCGN-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 81139554) is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(NCC2CCCS2(=O)=O)c2ccccc2O1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is VBHAGJBAXBTCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2)10-14(13-7-3-4-8-15(13)20-16)17-11-12-6-5-9-21(12,18)19/h3-4,7-8,12,14,17H,5-6,9-11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 309.43 g/mol, XLogP of 2.46, 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-2-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 81139554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).