2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide

C22H28O2S3 — CID 160701946

IUPAC2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide
SMILESCC1CCCS1(=O)=O.Cc1ccc(-c2ccccc2)s1.Cc1csc(C)c1
InChIInChI=1S/C11H10S.C6H8S.C5H10O2S/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-5-3-6(2)7-4-5;1-5-3-2-4-8(5,6)7/h2-8H,1H3;3-4H,1-2H3;5H,2-4H2,1H3
InChIKeyRQSQKGYJXBNVFB-UHFFFAOYSA-N
MW420.67 g/mol
LogP6.67
Rot. Bonds1

About 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide

2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide (PubChem CID 160701946) has the molecular formula C22H28O2S3 and a molecular weight of 420.67 g/mol. Its IUPAC name is 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide
PubChem CID160701946
Molecular FormulaC22H28O2S3
Molecular Weight420.67 g/mol
Exact Mass420.13
IUPAC Name2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide
SMILESCC1CCCS1(=O)=O.Cc1ccc(-c2ccccc2)s1.Cc1csc(C)c1
InChIInChI=1S/C11H10S.C6H8S.C5H10O2S/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-5-3-6(2)7-4-5;1-5-3-2-4-8(5,6)7/h2-8H,1H3;3-4H,1-2H3;5H,2-4H2,1H3
InChIKeyRQSQKGYJXBNVFB-UHFFFAOYSA-N
XLogP6.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide?
The IUPAC name of 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide (CID 160701946) is 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide.
What is the SMILES notation for 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide?
The canonical SMILES for 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide is CC1CCCS1(=O)=O.Cc1ccc(-c2ccccc2)s1.Cc1csc(C)c1.
What is the InChIKey of 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide?
The InChIKey is RQSQKGYJXBNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S.C6H8S.C5H10O2S/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-5-3-6(2)7-4-5;1-5-3-2-4-8(5,6)7/h2-8H,1H3;3-4H,1-2H3;5H,2-4H2,1H3.
What are the key properties of 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide?
2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide has a molecular weight of 420.67 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylthiophene;2-methyl-5-phenylthiophene;2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 160701946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).