(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one

C19H18OS — CID 6364804

IUPAC(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one
SMILESCC(C)c1ccc(/C=C2\CSc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18OS/c1-13(2)15-9-7-14(8-10-15)11-16-12-21-18-6-4-3-5-17(18)19(16)20/h3-11,13H,12H2,1-2H3/b16-11+
InChIKeyORIHWEDAJTXQTI-LFIBNONCSA-N
MW294.42 g/mol
LogP5.18
Rot. Bonds2

About (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one

(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one (PubChem CID 6364804) has the molecular formula C19H18OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one
PubChem CID6364804
Molecular FormulaC19H18OS
Molecular Weight294.42 g/mol
Exact Mass294.11
IUPAC Name(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one
SMILESCC(C)c1ccc(/C=C2\CSc3ccccc3C2=O)cc1
InChIInChI=1S/C19H18OS/c1-13(2)15-9-7-14(8-10-15)11-16-12-21-18-6-4-3-5-17(18)19(16)20/h3-11,13H,12H2,1-2H3/b16-11+
InChIKeyORIHWEDAJTXQTI-LFIBNONCSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one (CID 6364804) is (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one is CC(C)c1ccc(/C=C2\CSc3ccccc3C2=O)cc1.
What is the InChIKey of (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one?
The InChIKey is ORIHWEDAJTXQTI-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18OS/c1-13(2)15-9-7-14(8-10-15)11-16-12-21-18-6-4-3-5-17(18)19(16)20/h3-11,13H,12H2,1-2H3/b16-11+.
What are the key properties of (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one has a molecular weight of 294.42 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-propan-2-ylphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6364804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).