2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one

C10H16OS — CID 101202090

IUPAC2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one
SMILESCC1=C(SC(C)(C)C)C(=O)CC1
InChIInChI=1S/C10H16OS/c1-7-5-6-8(11)9(7)12-10(2,3)4/h5-6H2,1-4H3
InChIKeyCMIAMGXWPCYBRD-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.15
Rot. Bonds1

About 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one

2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one (PubChem CID 101202090) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one
PubChem CID101202090
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one
SMILESCC1=C(SC(C)(C)C)C(=O)CC1
InChIInChI=1S/C10H16OS/c1-7-5-6-8(11)9(7)12-10(2,3)4/h5-6H2,1-4H3
InChIKeyCMIAMGXWPCYBRD-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one (CID 101202090) is 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one is CC1=C(SC(C)(C)C)C(=O)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one?
The InChIKey is CMIAMGXWPCYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-7-5-6-8(11)9(7)12-10(2,3)4/h5-6H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one?
2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one has a molecular weight of 184.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 101202090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).