1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine

C13H17NO2S — CID 116932064

IUPAC1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C13H17NO2S/c14-13(5-6-13)9-10-3-4-12-11(8-10)2-1-7-17(12,15)16/h3-4,8H,1-2,5-7,9,14H2
InChIKeyGWWFRBVDUCRWIF-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.44
Rot. Bonds2

About 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine

1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine (PubChem CID 116932064) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
PubChem CID116932064
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C13H17NO2S/c14-13(5-6-13)9-10-3-4-12-11(8-10)2-1-7-17(12,15)16/h3-4,8H,1-2,5-7,9,14H2
InChIKeyGWWFRBVDUCRWIF-UHFFFAOYSA-N
XLogP1.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine (CID 116932064) is 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine is NC1(Cc2ccc3c(c2)CCCS3(=O)=O)CC1.
What is the InChIKey of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine?
The InChIKey is GWWFRBVDUCRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c14-13(5-6-13)9-10-3-4-12-11(8-10)2-1-7-17(12,15)16/h3-4,8H,1-2,5-7,9,14H2.
What are the key properties of 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine?
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 116932064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).