2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile

C14H17NO4S2 — CID 2739588

IUPAC2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=Cc1sccc1C1OCCO1
InChIInChI=1S/C14H17NO4S2/c1-14(2,3)21(16,17)10(9-15)8-12-11(4-7-20-12)13-18-5-6-19-13/h4,7-8,13H,5-6H2,1-3H3
InChIKeyKKJYAGFAXWHDOK-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.87
Rot. Bonds3

About 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile

2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile (PubChem CID 2739588) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile
PubChem CID2739588
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=Cc1sccc1C1OCCO1
InChIInChI=1S/C14H17NO4S2/c1-14(2,3)21(16,17)10(9-15)8-12-11(4-7-20-12)13-18-5-6-19-13/h4,7-8,13H,5-6H2,1-3H3
InChIKeyKKJYAGFAXWHDOK-UHFFFAOYSA-N
XLogP2.87
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile (CID 2739588) is 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile is CC(C)(C)S(=O)(=O)C(C#N)=Cc1sccc1C1OCCO1.
What is the InChIKey of 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile?
The InChIKey is KKJYAGFAXWHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-14(2,3)21(16,17)10(9-15)8-12-11(4-7-20-12)13-18-5-6-19-13/h4,7-8,13H,5-6H2,1-3H3.
What are the key properties of 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile?
2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile has a molecular weight of 327.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).