3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one

C10H16OS — CID 86200374

IUPAC3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCC(C)(C)SCC1=CC(=O)CC1
InChIInChI=1S/C10H16OS/c1-10(2,3)12-7-8-4-5-9(11)6-8/h6H,4-5,7H2,1-3H3
InChIKeyFJZDGDHSCPHAMN-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.81
Rot. Bonds2

About 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one

3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one (PubChem CID 86200374) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one
PubChem CID86200374
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one
SMILESCC(C)(C)SCC1=CC(=O)CC1
InChIInChI=1S/C10H16OS/c1-10(2,3)12-7-8-4-5-9(11)6-8/h6H,4-5,7H2,1-3H3
InChIKeyFJZDGDHSCPHAMN-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one (CID 86200374) is 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one is CC(C)(C)SCC1=CC(=O)CC1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one?
The InChIKey is FJZDGDHSCPHAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-10(2,3)12-7-8-4-5-9(11)6-8/h6H,4-5,7H2,1-3H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one?
3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one has a molecular weight of 184.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 86200374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).