3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine

C15H21NO3S — CID 105049108

IUPAC3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine
SMILESNC(c1cccc2c1OCCC2)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21NO3S/c16-14(13-8-1-2-10-20(13,17)18)12-7-3-5-11-6-4-9-19-15(11)12/h3,5,7,13-14H,1-2,4,6,8-10,16H2
InChIKeyPGDYQPRDSBUXCG-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.98
Rot. Bonds2

About 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine

3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine (PubChem CID 105049108) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine
PubChem CID105049108
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine
SMILESNC(c1cccc2c1OCCC2)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21NO3S/c16-14(13-8-1-2-10-20(13,17)18)12-7-3-5-11-6-4-9-19-15(11)12/h3,5,7,13-14H,1-2,4,6,8-10,16H2
InChIKeyPGDYQPRDSBUXCG-UHFFFAOYSA-N
XLogP1.98
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cycloheptyl(3,4-dihydro-2H-chromen-8-yl)methanamine
CID 114745566
3,4-dihydro-2H-chromen-8-yl-(4,4-dimethylcyclohexyl)methanamine
CID 114745561
cyclohexyl(2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 114744914
2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 114745990
3,4-dihydro-2H-chromen-8-yl-(3-methyloxolan-2-yl)methanamine
CID 105049301
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanone
CID 115811367
3,4-dihydro-2H-chromen-8-yl-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 105049243
3,4-dihydro-2H-chromen-8-yl-(4-methylmorpholin-2-yl)methanamine
CID 114745734
1-(3,4-dihydro-2H-chromen-8-yl)-3-methylbutan-1-amine
CID 114744902
4-(3,4-dihydro-2H-chromen-8-yl)pentan-2-amine
CID 114746964
[cyclohexyl(3,4-dihydro-2H-chromen-8-yl)methyl]hydrazine
CID 105201959
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-chromen-8-yl)ethanamine
CID 114745496

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine (CID 105049108) is 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine is NC(c1cccc2c1OCCC2)C1CCCCS1(=O)=O.
What is the InChIKey of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine?
The InChIKey is PGDYQPRDSBUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c16-14(13-8-1-2-10-20(13,17)18)12-7-3-5-11-6-4-9-19-15(11)12/h3,5,7,13-14H,1-2,4,6,8-10,16H2.
What are the key properties of 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine?
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine has a molecular weight of 295.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine is sourced from PubChem (CID 105049108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).