3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol

C14H21NO3S — CID 115480492

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
SMILESCNC(C)(CO)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-14(9-16,15-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyVSIHRDFHHBBLPZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.91
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol (PubChem CID 115480492) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
PubChem CID115480492
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
SMILESCNC(C)(CO)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-14(9-16,15-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyVSIHRDFHHBBLPZ-UHFFFAOYSA-N
XLogP1.91
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol 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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
CID 115480086
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 115479504
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol (CID 115480492) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol is CNC(C)(CO)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol?
The InChIKey is VSIHRDFHHBBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(9-16,15-2)10-19-11-4-5-12-13(8-11)18-7-3-6-17-12/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol has a molecular weight of 283.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol is sourced from PubChem (CID 115480492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).