2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one

C17H16OS — CID 87917489

IUPAC2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one
SMILESCC1=CCC(=S)C(c2cccc3c2CC(C)C3=O)=C1
InChIInChI=1S/C17H16OS/c1-10-6-7-16(19)15(8-10)12-4-3-5-13-14(12)9-11(2)17(13)18/h3-6,8,11H,7,9H2,1-2H3
InChIKeyHIZISKMJHMILPT-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.16
Rot. Bonds1

About 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one

2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one (PubChem CID 87917489) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one
PubChem CID87917489
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one
SMILESCC1=CCC(=S)C(c2cccc3c2CC(C)C3=O)=C1
InChIInChI=1S/C17H16OS/c1-10-6-7-16(19)15(8-10)12-4-3-5-13-14(12)9-11(2)17(13)18/h3-6,8,11H,7,9H2,1-2H3
InChIKeyHIZISKMJHMILPT-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one (CID 87917489) is 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one is CC1=CCC(=S)C(c2cccc3c2CC(C)C3=O)=C1.
What is the InChIKey of 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one?
The InChIKey is HIZISKMJHMILPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-10-6-7-16(19)15(8-10)12-4-3-5-13-14(12)9-11(2)17(13)18/h3-6,8,11H,7,9H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one?
2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one has a molecular weight of 268.38 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-6-sulfanylidenecyclohexa-1,3-dien-1-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 87917489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).