2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile

C16H17NOS — CID 171946365

IUPAC2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CC3CCC(C2)S3)cc1
InChIInChI=1S/C16H17NOS/c17-8-7-11-1-3-12(4-2-11)16(18)13-9-14-5-6-15(10-13)19-14/h1-4,13-15H,5-7,9-10H2
InChIKeyQNVGWANDVCVFFJ-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile

2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile (PubChem CID 171946365) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
PubChem CID171946365
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CC3CCC(C2)S3)cc1
InChIInChI=1S/C16H17NOS/c17-8-7-11-1-3-12(4-2-11)16(18)13-9-14-5-6-15(10-13)19-14/h1-4,13-15H,5-7,9-10H2
InChIKeyQNVGWANDVCVFFJ-UHFFFAOYSA-N
XLogP3.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile (CID 171946365) is 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile is N#CCc1ccc(C(=O)C2CC3CCC(C2)S3)cc1.
What is the InChIKey of 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The InChIKey is QNVGWANDVCVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-8-7-11-1-3-12(4-2-11)16(18)13-9-14-5-6-15(10-13)19-14/h1-4,13-15H,5-7,9-10H2.
What are the key properties of 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile has a molecular weight of 271.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile is sourced from PubChem (CID 171946365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).