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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Related Compounds

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
CID 115225944
(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol
CID 116836223
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
1-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclopropan-1-amine
CID 117291912
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
CID 115195897
6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-hydrazinyl-N-methylmethanamine
CID 116961806
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110774300
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851

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).