4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one

C11H16O2S — CID 3017542

IUPAC4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)SCc1ccco1
InChIInChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3
InChIKeyNTTNPAOBBWQSPN-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.27
Rot. Bonds5

About 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one

4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one (PubChem CID 3017542) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one
PubChem CID3017542
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)SCc1ccco1
InChIInChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3
InChIKeyNTTNPAOBBWQSPN-UHFFFAOYSA-N
XLogP3.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one (CID 3017542) is 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one is CC(=O)CC(C)(C)SCc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one?
The InChIKey is NTTNPAOBBWQSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one?
4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one has a molecular weight of 212.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one is sourced from PubChem (CID 3017542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).