6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one

C12H13NO2S — CID 105496526

IUPAC6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one
SMILESNC1(CCc2ccc3sc(=O)oc3c2)CC1
InChIInChI=1S/C12H13NO2S/c13-12(5-6-12)4-3-8-1-2-10-9(7-8)15-11(14)16-10/h1-2,7H,3-6,13H2
InChIKeyISGGHWUOXINDBQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.28
Rot. Bonds3

About 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one

6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one (PubChem CID 105496526) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one
PubChem CID105496526
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one
SMILESNC1(CCc2ccc3sc(=O)oc3c2)CC1
InChIInChI=1S/C12H13NO2S/c13-12(5-6-12)4-3-8-1-2-10-9(7-8)15-11(14)16-10/h1-2,7H,3-6,13H2
InChIKeyISGGHWUOXINDBQ-UHFFFAOYSA-N
XLogP2.28
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethylphenyl)ethyl]cyclopropan-1-amine
CID 83684647
1-(2-naphthalen-2-ylethyl)cyclopropan-1-amine
CID 23106122
1-[2-(1,2-benzoxazol-5-yl)ethyl]cyclopropan-1-amine
CID 105454455
7-[2-(1-aminocyclopropyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 105488328
1-[2-(4-fluorophenyl)ethyl]cyclopropan-1-amine
CID 67420694
2-[4-[2-(1-aminocyclopropyl)ethyl]phenyl]ethanol
CID 105457995
[4-[2-(1-aminocyclopropyl)ethyl]phenyl]methanol
CID 105445343
[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
CID 18785234
1-[2-(4H-1,3-benzodioxin-7-yl)ethyl]cyclopropan-1-amine
CID 105474174
1-[2-(5-fluoro-1-benzothiophen-2-yl)ethyl]cyclopropan-1-amine
CID 105496556
1-[2-(5-ethylthiophen-3-yl)ethyl]cyclopropan-1-amine
CID 105449555
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one?
The IUPAC name of 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one (CID 105496526) is 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one is NC1(CCc2ccc3sc(=O)oc3c2)CC1.
What is the InChIKey of 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one?
The InChIKey is ISGGHWUOXINDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c13-12(5-6-12)4-3-8-1-2-10-9(7-8)15-11(14)16-10/h1-2,7H,3-6,13H2.
What are the key properties of 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one?
6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-aminocyclopropyl)ethyl]-1,3-benzoxathiol-2-one is sourced from PubChem (CID 105496526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).