2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene

C17H20S — CID 67963568

IUPAC2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene
SMILESCC(C)Sc1ccc2c3c(cccc13)CC2(C)C
InChIInChI=1S/C17H20S/c1-11(2)18-15-9-8-14-16-12(10-17(14,3)4)6-5-7-13(15)16/h5-9,11H,10H2,1-4H3
InChIKeyMMWFVQKJGDWAEK-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.17
Rot. Bonds2

About 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene

2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene (PubChem CID 67963568) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene.

Molecular Properties

Compound Name2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene
PubChem CID67963568
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene
SMILESCC(C)Sc1ccc2c3c(cccc13)CC2(C)C
InChIInChI=1S/C17H20S/c1-11(2)18-15-9-8-14-16-12(10-17(14,3)4)6-5-7-13(15)16/h5-9,11H,10H2,1-4H3
InChIKeyMMWFVQKJGDWAEK-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene?
The IUPAC name of 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene (CID 67963568) is 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene.
What is the SMILES notation for 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene?
The canonical SMILES for 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene is CC(C)Sc1ccc2c3c(cccc13)CC2(C)C.
What is the InChIKey of 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene?
The InChIKey is MMWFVQKJGDWAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-11(2)18-15-9-8-14-16-12(10-17(14,3)4)6-5-7-13(15)16/h5-9,11H,10H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene?
2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene has a molecular weight of 256.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propan-2-ylsulfanyl-1H-acenaphthylene is sourced from PubChem (CID 67963568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).