3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one

C14H14OS — CID 139943437

IUPAC3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
SMILESCC(C)CC1=CC(=O)c2ccccc2C1=S
InChIInChI=1S/C14H14OS/c1-9(2)7-10-8-13(15)11-5-3-4-6-12(11)14(10)16/h3-6,8-9H,7H2,1-2H3
InChIKeyGKPFZKJJOWQUBX-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.57
Rot. Bonds2

About 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one

3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one (PubChem CID 139943437) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
PubChem CID139943437
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
SMILESCC(C)CC1=CC(=O)c2ccccc2C1=S
InChIInChI=1S/C14H14OS/c1-9(2)7-10-8-13(15)11-5-3-4-6-12(11)14(10)16/h3-6,8-9H,7H2,1-2H3
InChIKeyGKPFZKJJOWQUBX-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one?
The IUPAC name of 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one (CID 139943437) is 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one.
What is the SMILES notation for 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one?
The canonical SMILES for 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one is CC(C)CC1=CC(=O)c2ccccc2C1=S.
What is the InChIKey of 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one?
The InChIKey is GKPFZKJJOWQUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-9(2)7-10-8-13(15)11-5-3-4-6-12(11)14(10)16/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one?
3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one has a molecular weight of 230.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one is sourced from PubChem (CID 139943437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).