3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene

C14H15BrOS2 — CID 122437034

IUPAC3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(Cc2sc(C)cc2Br)cc1SC
InChIInChI=1S/C14H15BrOS2/c1-9-6-11(15)13(18-9)7-10-4-5-12(16-2)14(8-10)17-3/h4-6,8H,7H2,1-3H3
InChIKeyNPMKBYZJZAFQRZ-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.14
Rot. Bonds4

About 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene

3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene (PubChem CID 122437034) has the molecular formula C14H15BrOS2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene
PubChem CID122437034
Molecular FormulaC14H15BrOS2
Molecular Weight343.31 g/mol
Exact Mass341.97
IUPAC Name3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(Cc2sc(C)cc2Br)cc1SC
InChIInChI=1S/C14H15BrOS2/c1-9-6-11(15)13(18-9)7-10-4-5-12(16-2)14(8-10)17-3/h4-6,8H,7H2,1-3H3
InChIKeyNPMKBYZJZAFQRZ-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-methylsulfanylphenyl)-2-methylpropan-2-amine
CID 117324234
N-methoxy-1-(4-methoxy-3-methylsulfanylphenyl)methanamine
CID 117304519
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
4-iodo-1-methoxy-2-methylsulfanylbenzene
CID 164895361
2-[(3-bromo-4-methoxyphenyl)methyl]-5-ethylthiophene
CID 66608233
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
1-(3-bromo-5-methylthiophen-2-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 65279453
[1-[[(4-methoxy-3-methylsulfanylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 111579392
2-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115818212
1-(5-chlorothiophen-2-yl)-2-[(4-methoxy-3-methylsulfanylphenyl)methylamino]ethanol
CID 111469636
4-hydroxy-5-[(4-methoxy-3-methylphenyl)methyl]-3H-1,3-thiazole-2-thione
CID 54292940
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene (CID 122437034) is 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene is COc1ccc(Cc2sc(C)cc2Br)cc1SC.
What is the InChIKey of 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene?
The InChIKey is NPMKBYZJZAFQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrOS2/c1-9-6-11(15)13(18-9)7-10-4-5-12(16-2)14(8-10)17-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene?
3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene has a molecular weight of 343.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methoxy-3-methylsulfanylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 122437034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).