N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine

C15H21NO3S — CID 115756883

IUPACN-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCOc3ccccc32)C1
InChIInChI=1S/C15H21NO3S/c17-20(18)9-3-4-13(11-20)16-10-12-7-8-19-15-6-2-1-5-14(12)15/h1-2,5-6,12-13,16H,3-4,7-11H2
InChIKeyLIHUXJRKNLAESL-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.72
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 115756883) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID115756883
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCOc3ccccc32)C1
InChIInChI=1S/C15H21NO3S/c17-20(18)9-3-4-13(11-20)16-10-12-7-8-19-15-6-2-1-5-14(12)15/h1-2,5-6,12-13,16H,3-4,7-11H2
InChIKeyLIHUXJRKNLAESL-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylcyclobutan-1-amine
CID 113320280
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethylcyclohexan-1-amine
CID 115653655
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,3-dimethylcyclohexan-1-amine
CID 104768402
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 104768322
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methylsulfonylpiperidin-4-amine
CID 75428071
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-3-amine
CID 79226755
2-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclohexan-1-amine
CID 106365134
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 104768239
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine (CID 115756883) is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC2CCOc3ccccc32)C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is LIHUXJRKNLAESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-20(18)9-3-4-13(11-20)16-10-12-7-8-19-15-6-2-1-5-14(12)15/h1-2,5-6,12-13,16H,3-4,7-11H2.
What are the key properties of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine?
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 295.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 115756883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).