ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol

C15H18OS — CID 145450980

IUPACethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol
SMILESCC.OC1=CC(Sc2ccccc2)=CC=CC1
InChIInChI=1S/C13H12OS.C2H6/c14-11-6-4-5-9-13(10-11)15-12-7-2-1-3-8-12;1-2/h1-5,7-10,14H,6H2;1-2H3
InChIKeyPQLMUXOJZOVNJG-UHFFFAOYSA-N
MW246.38 g/mol
LogP5.09
Rot. Bonds2

About ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol

ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol (PubChem CID 145450980) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Nameethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol
PubChem CID145450980
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Nameethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol
SMILESCC.OC1=CC(Sc2ccccc2)=CC=CC1
InChIInChI=1S/C13H12OS.C2H6/c14-11-6-4-5-9-13(10-11)15-12-7-2-1-3-8-12;1-2/h1-5,7-10,14H,6H2;1-2H3
InChIKeyPQLMUXOJZOVNJG-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol?
The IUPAC name of ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol (CID 145450980) is ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol.
What is the SMILES notation for ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol?
The canonical SMILES for ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol is CC.OC1=CC(Sc2ccccc2)=CC=CC1.
What is the InChIKey of ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol?
The InChIKey is PQLMUXOJZOVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS.C2H6/c14-11-6-4-5-9-13(10-11)15-12-7-2-1-3-8-12;1-2/h1-5,7-10,14H,6H2;1-2H3.
What are the key properties of ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol?
ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol has a molecular weight of 246.38 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenylsulfanylcyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 145450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).