[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone

C19H18O2S — CID 122185129

IUPAC[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESCc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)s1
InChIInChI=1S/C19H18O2S/c1-13-10-11-16(22-13)12-15-8-5-9-17(19(15)21)18(20)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9H2,1H3/b15-12+
InChIKeyDLLHBQICIXUZCV-NTCAYCPXSA-N
MW310.42 g/mol
LogP5.32
Rot. Bonds3

About [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone

[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone (PubChem CID 122185129) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone
PubChem CID122185129
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESCc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)s1
InChIInChI=1S/C19H18O2S/c1-13-10-11-16(22-13)12-15-8-5-9-17(19(15)21)18(20)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9H2,1H3/b15-12+
InChIKeyDLLHBQICIXUZCV-NTCAYCPXSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone (CID 122185129) is [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone is Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)s1.
What is the InChIKey of [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The InChIKey is DLLHBQICIXUZCV-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H18O2S/c1-13-10-11-16(22-13)12-15-8-5-9-17(19(15)21)18(20)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9H2,1H3/b15-12+.
What are the key properties of [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone?
[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone has a molecular weight of 310.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 122185129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).