2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile

C16H17NO2S2 — CID 2824290

IUPAC2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile
SMILESCc1c(C=C(C#N)S(=O)(=O)C(C)(C)C)sc2ccccc12
InChIInChI=1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3
InChIKeyBIZAFLRWZNGHQO-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.29
Rot. Bonds2

About 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile

2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile (PubChem CID 2824290) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile
PubChem CID2824290
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile
SMILESCc1c(C=C(C#N)S(=O)(=O)C(C)(C)C)sc2ccccc12
InChIInChI=1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3
InChIKeyBIZAFLRWZNGHQO-UHFFFAOYSA-N
XLogP4.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile (CID 2824290) is 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile is Cc1c(C=C(C#N)S(=O)(=O)C(C)(C)C)sc2ccccc12.
What is the InChIKey of 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile?
The InChIKey is BIZAFLRWZNGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile?
2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile has a molecular weight of 319.45 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2824290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).