2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile

C12H12FNS — CID 83174463

IUPAC2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCCS1
InChIInChI=1S/C12H12FNS/c13-11-4-2-10(3-5-11)8-12(9-14)6-1-7-15-12/h2-5H,1,6-8H2
InChIKeySRIOJDRVDKDHMZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.16
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile

2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile (PubChem CID 83174463) has the molecular formula C12H12FNS and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
PubChem CID83174463
Molecular FormulaC12H12FNS
Molecular Weight221.30 g/mol
Exact Mass221.07
IUPAC Name2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCCS1
InChIInChI=1S/C12H12FNS/c13-11-4-2-10(3-5-11)8-12(9-14)6-1-7-15-12/h2-5H,1,6-8H2
InChIKeySRIOJDRVDKDHMZ-UHFFFAOYSA-N
XLogP3.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile (CID 83174463) is 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile is N#CC1(Cc2ccc(F)cc2)CCCS1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile?
The InChIKey is SRIOJDRVDKDHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNS/c13-11-4-2-10(3-5-11)8-12(9-14)6-1-7-15-12/h2-5H,1,6-8H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile?
2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile is sourced from PubChem (CID 83174463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).