4-phenylsulfanyloxane-4-carbonitrile

C12H13NOS — CID 65142137

IUPAC4-phenylsulfanyloxane-4-carbonitrile
SMILESN#CC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C12H13NOS/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKeyGVOAKHUSHHGZQY-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.85
Rot. Bonds2

About 4-phenylsulfanyloxane-4-carbonitrile

4-phenylsulfanyloxane-4-carbonitrile (PubChem CID 65142137) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-phenylsulfanyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-phenylsulfanyloxane-4-carbonitrile
PubChem CID65142137
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-phenylsulfanyloxane-4-carbonitrile
SMILESN#CC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C12H13NOS/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKeyGVOAKHUSHHGZQY-UHFFFAOYSA-N
XLogP2.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyloxane-4-carbonitrile?
The IUPAC name of 4-phenylsulfanyloxane-4-carbonitrile (CID 65142137) is 4-phenylsulfanyloxane-4-carbonitrile.
What is the SMILES notation for 4-phenylsulfanyloxane-4-carbonitrile?
The canonical SMILES for 4-phenylsulfanyloxane-4-carbonitrile is N#CC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 4-phenylsulfanyloxane-4-carbonitrile?
The InChIKey is GVOAKHUSHHGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c13-10-12(6-8-14-9-7-12)15-11-4-2-1-3-5-11/h1-5H,6-9H2.
What are the key properties of 4-phenylsulfanyloxane-4-carbonitrile?
4-phenylsulfanyloxane-4-carbonitrile has a molecular weight of 219.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyloxane-4-carbonitrile is sourced from PubChem (CID 65142137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).