2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C15H17NOS — CID 79224602

IUPAC2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCSc2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H17NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-10H2
InChIKeyBHOZWKMTUZBXCN-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.63
Rot. Bonds4

About 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79224602) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79224602
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCSc2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H17NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-10H2
InChIKeyBHOZWKMTUZBXCN-UHFFFAOYSA-N
XLogP3.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
CID 134865945
7-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
CID 10541459
(1R,2S,4S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptane
CID 21604583
2-(Thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392739
2-[(5-Ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392745
2-(2-Thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395230
4-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile
CID 79224271
[2-(2-Phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 79224274
3-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)oxolane-3-carbonitrile
CID 79224370
2-(2,3-Dihydro-1-benzothiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79224490
3-(2,3-Dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile
CID 79226080
2-(2,3-Dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79226159

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79224602) is 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(CCSc2ccccc2)CC2CCC1O2.
What is the InChIKey of 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is BHOZWKMTUZBXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-10H2.
What are the key properties of 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 259.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79224602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).