3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile

C19H23NS — CID 139262534

IUPAC3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile
SMILESCc1ccc(-c2cc(C(C#N)(C(C)C)C(C)C)cs2)cc1
InChIInChI=1S/C19H23NS/c1-13(2)19(12-20,14(3)4)17-10-18(21-11-17)16-8-6-15(5)7-9-16/h6-11,13-14H,1-5H3
InChIKeyDKSRASGRDBYBOH-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.80
Rot. Bonds4

About 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile

3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile (PubChem CID 139262534) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile
PubChem CID139262534
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile
SMILESCc1ccc(-c2cc(C(C#N)(C(C)C)C(C)C)cs2)cc1
InChIInChI=1S/C19H23NS/c1-13(2)19(12-20,14(3)4)17-10-18(21-11-17)16-8-6-15(5)7-9-16/h6-11,13-14H,1-5H3
InChIKeyDKSRASGRDBYBOH-UHFFFAOYSA-N
XLogP5.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile?
The IUPAC name of 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile (CID 139262534) is 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile.
What is the SMILES notation for 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile?
The canonical SMILES for 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile is Cc1ccc(-c2cc(C(C#N)(C(C)C)C(C)C)cs2)cc1.
What is the InChIKey of 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile?
The InChIKey is DKSRASGRDBYBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-13(2)19(12-20,14(3)4)17-10-18(21-11-17)16-8-6-15(5)7-9-16/h6-11,13-14H,1-5H3.
What are the key properties of 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile?
3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile has a molecular weight of 297.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-(4-methylphenyl)thiophen-3-yl]-2-propan-2-ylbutanenitrile is sourced from PubChem (CID 139262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).