1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine

C12H17NOS — CID 117320813

IUPAC1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine
SMILESCC(N)Cc1cccc2c1OC(C)(C)S2
InChIInChI=1S/C12H17NOS/c1-8(13)7-9-5-4-6-10-11(9)14-12(2,3)15-10/h4-6,8H,7,13H2,1-3H3
InChIKeyBHMMSCNDFGNJRB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.80
Rot. Bonds2

About 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine

1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine (PubChem CID 117320813) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine
PubChem CID117320813
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine
SMILESCC(N)Cc1cccc2c1OC(C)(C)S2
InChIInChI=1S/C12H17NOS/c1-8(13)7-9-5-4-6-10-11(9)14-12(2,3)15-10/h4-6,8H,7,13H2,1-3H3
InChIKeyBHMMSCNDFGNJRB-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
1-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propan-2-amine
CID 117313385
3-[(2R)-2-aminopropyl]-2-bromophenol
CID 130742864
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-methylpropan-1-ol
CID 117349630
(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol
CID 12706364
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412703
1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropan-1-ol
CID 117318590
1-(2,3-dihydro-1-benzothiophen-4-yl)propan-2-amine
CID 117284204
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-amine
CID 130682344
2-[(2R)-2-aminopropyl]-6-methylaniline
CID 130618077
1-(2,3-diethylphenyl)propan-2-amine
CID 175188525
1-(3-ethyl-2-methylphenyl)propan-2-amine
CID 134425754

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine?
The IUPAC name of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine (CID 117320813) is 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine?
The canonical SMILES for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine is CC(N)Cc1cccc2c1OC(C)(C)S2.
What is the InChIKey of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine?
The InChIKey is BHMMSCNDFGNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(13)7-9-5-4-6-10-11(9)14-12(2,3)15-10/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine?
1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine has a molecular weight of 223.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)propan-2-amine is sourced from PubChem (CID 117320813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).