3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile

C11H9NS — CID 116791019

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1cc2c(s1)CCCC2
InChIInChI=1S/C11H9NS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h8H,1-2,4,6H2
InChIKeyRGHNJCMLIFLNKB-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.50
Rot. Bonds

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile

3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile (PubChem CID 116791019) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile
PubChem CID116791019
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1cc2c(s1)CCCC2
InChIInChI=1S/C11H9NS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h8H,1-2,4,6H2
InChIKeyRGHNJCMLIFLNKB-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile (CID 116791019) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile is N#CC#Cc1cc2c(s1)CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The InChIKey is RGHNJCMLIFLNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c12-7-3-5-10-8-9-4-1-2-6-11(9)13-10/h8H,1-2,4,6H2.
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile?
3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile has a molecular weight of 187.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 116791019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).