2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one

C14H26O2S — CID 162466535

IUPAC2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one
SMILESCSCC(CC(=O)C(C)(C)C)C1CCCOC1
InChIInChI=1S/C14H26O2S/c1-14(2,3)13(15)8-12(10-17-4)11-6-5-7-16-9-11/h11-12H,5-10H2,1-4H3
InChIKeyKETPESUCCMLSTB-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.40
Rot. Bonds5

About 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one

2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one (PubChem CID 162466535) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one
PubChem CID162466535
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one
SMILESCSCC(CC(=O)C(C)(C)C)C1CCCOC1
InChIInChI=1S/C14H26O2S/c1-14(2,3)13(15)8-12(10-17-4)11-6-5-7-16-9-11/h11-12H,5-10H2,1-4H3
InChIKeyKETPESUCCMLSTB-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one?
The IUPAC name of 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one (CID 162466535) is 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one is CSCC(CC(=O)C(C)(C)C)C1CCCOC1.
What is the InChIKey of 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one?
The InChIKey is KETPESUCCMLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-14(2,3)13(15)8-12(10-17-4)11-6-5-7-16-9-11/h11-12H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one?
2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one has a molecular weight of 258.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one is sourced from PubChem (CID 162466535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).