2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one

C18H17NOS — CID 175321853

IUPAC2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one
SMILES[H]/N=C1\Cc2cc(Sc3ccc(C(C)C)cc3)ccc2C1=O
InChIInChI=1S/C18H17NOS/c1-11(2)12-3-5-14(6-4-12)21-15-7-8-16-13(9-15)10-17(19)18(16)20/h3-9,11,19H,10H2,1-2H3/b19-17+
InChIKeySTMROFDUMMEKLJ-HTXNQAPBSA-N
MW295.41 g/mol
LogP4.72
Rot. Bonds3

About 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one

2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one (PubChem CID 175321853) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one.

Molecular Properties

Compound Name2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one
PubChem CID175321853
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one
SMILES[H]/N=C1\Cc2cc(Sc3ccc(C(C)C)cc3)ccc2C1=O
InChIInChI=1S/C18H17NOS/c1-11(2)12-3-5-14(6-4-12)21-15-7-8-16-13(9-15)10-17(19)18(16)20/h3-9,11,19H,10H2,1-2H3/b19-17+
InChIKeySTMROFDUMMEKLJ-HTXNQAPBSA-N
XLogP4.72
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one?
The IUPAC name of 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one (CID 175321853) is 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one.
What is the SMILES notation for 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one?
The canonical SMILES for 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one is [H]/N=C1\Cc2cc(Sc3ccc(C(C)C)cc3)ccc2C1=O.
What is the InChIKey of 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one?
The InChIKey is STMROFDUMMEKLJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H17NOS/c1-11(2)12-3-5-14(6-4-12)21-15-7-8-16-13(9-15)10-17(19)18(16)20/h3-9,11,19H,10H2,1-2H3/b19-17+.
What are the key properties of 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one?
2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one has a molecular weight of 295.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one is sourced from PubChem (CID 175321853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).