(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide

C12H14BrNO3S — CID 94038365

IUPAC(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1cc2c(cc1Br)OCCO2)C(N)=O
InChIInChI=1S/C12H14BrNO3S/c1-7(12(14)15)18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5,7H,2-3,6H2,1H3,(H2,14,15)/t7-/m0/s1
InChIKeyBZRYOHFHMZZJCV-ZETCQYMHSA-N
MW332.22 g/mol
LogP2.33
Rot. Bonds4

About (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide

(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide (PubChem CID 94038365) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
PubChem CID94038365
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1cc2c(cc1Br)OCCO2)C(N)=O
InChIInChI=1S/C12H14BrNO3S/c1-7(12(14)15)18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5,7H,2-3,6H2,1H3,(H2,14,15)/t7-/m0/s1
InChIKeyBZRYOHFHMZZJCV-ZETCQYMHSA-N
XLogP2.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide 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

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105354251
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 24512381
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46634176
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine
CID 79536330
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913551
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide (CID 94038365) is (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide is C[C@H](SCc1cc2c(cc1Br)OCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide?
The InChIKey is BZRYOHFHMZZJCV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7(12(14)15)18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5,7H,2-3,6H2,1H3,(H2,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide?
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide has a molecular weight of 332.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 94038365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).