ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate

C15H21BrO2S — CID 171646448

IUPACethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate
SMILESCC.CC/C=C(\SC)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C13H15BrO2S.C2H6/c1-4-5-12(17-3)9-6-10(13(15)16-2)8-11(14)7-9;1-2/h5-8H,4H2,1-3H3;1-2H3/b12-5-;
InChIKeySNJRNONAEGBBBS-UHPXVVQNSA-N
MW345.30 g/mol
LogP5.38
Rot. Bonds4

About ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate

ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate (PubChem CID 171646448) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate
PubChem CID171646448
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Nameethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate
SMILESCC.CC/C=C(\SC)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C13H15BrO2S.C2H6/c1-4-5-12(17-3)9-6-10(13(15)16-2)8-11(14)7-9;1-2/h5-8H,4H2,1-3H3;1-2H3/b12-5-;
InChIKeySNJRNONAEGBBBS-UHPXVVQNSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate 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

ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 58188392
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
CID 102412519
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate?
The IUPAC name of ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate (CID 171646448) is ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate.
What is the SMILES notation for ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate?
The canonical SMILES for ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate is CC.CC/C=C(\SC)c1cc(Br)cc(C(=O)OC)c1.
What is the InChIKey of ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate?
The InChIKey is SNJRNONAEGBBBS-UHPXVVQNSA-N. The full InChI is InChI=1S/C13H15BrO2S.C2H6/c1-4-5-12(17-3)9-6-10(13(15)16-2)8-11(14)7-9;1-2/h5-8H,4H2,1-3H3;1-2H3/b12-5-;.
What are the key properties of ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate?
ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate has a molecular weight of 345.30 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate is sourced from PubChem (CID 171646448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).