[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine

C14H19NO3S — CID 65406928

IUPAC[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine
SMILESNCC1(C2CCS(=O)(=O)C2)COc2ccccc2C1
InChIInChI=1S/C14H19NO3S/c15-9-14(12-5-6-19(16,17)8-12)7-11-3-1-2-4-13(11)18-10-14/h1-4,12H,5-10,15H2
InChIKeyIVHPGVKVCZGSFC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.00
Rot. Bonds2

About [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine

[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine (PubChem CID 65406928) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine
PubChem CID65406928
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine
SMILESNCC1(C2CCS(=O)(=O)C2)COc2ccccc2C1
InChIInChI=1S/C14H19NO3S/c15-9-14(12-5-6-19(16,17)8-12)7-11-3-1-2-4-13(11)18-10-14/h1-4,12H,5-10,15H2
InChIKeyIVHPGVKVCZGSFC-UHFFFAOYSA-N
XLogP1.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine?
The IUPAC name of [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine (CID 65406928) is [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine.
What is the SMILES notation for [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine?
The canonical SMILES for [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine is NCC1(C2CCS(=O)(=O)C2)COc2ccccc2C1.
What is the InChIKey of [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine?
The InChIKey is IVHPGVKVCZGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c15-9-14(12-5-6-19(16,17)8-12)7-11-3-1-2-4-13(11)18-10-14/h1-4,12H,5-10,15H2.
What are the key properties of [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine?
[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine has a molecular weight of 281.38 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine is sourced from PubChem (CID 65406928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).