3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine

C12H17NO2S — CID 117351535

IUPAC3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine
SMILESCOc1cc2c(cc1C(C)CCN)OCS2
InChIInChI=1S/C12H17NO2S/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyUKFLICDYABQLIX-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.59
Rot. Bonds4

About 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine

3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine (PubChem CID 117351535) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine
PubChem CID117351535
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine
SMILESCOc1cc2c(cc1C(C)CCN)OCS2
InChIInChI=1S/C12H17NO2S/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyUKFLICDYABQLIX-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187
3-(4-tert-butyl-2,5-dimethoxyphenyl)butan-1-amine
CID 117418124
1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
CID 117381881
3-[2-methoxy-5-(oxan-4-yl)phenyl]butan-1-amine
CID 117413737
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
CID 117330475
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117354821
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
3-(2-methoxy-5-morpholin-4-ylphenyl)butan-1-amine
CID 117415712
3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
CID 117486791

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine?
The IUPAC name of 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine (CID 117351535) is 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine.
What is the SMILES notation for 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine?
The canonical SMILES for 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine is COc1cc2c(cc1C(C)CCN)OCS2.
What is the InChIKey of 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine?
The InChIKey is UKFLICDYABQLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(3-4-13)9-5-11-12(16-7-15-11)6-10(9)14-2/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine?
3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-benzoxathiol-6-yl)butan-1-amine is sourced from PubChem (CID 117351535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).