6-methyl-5,6-bis(methylsulfanyl)heptan-2-one

C10H20OS2 — CID 524108

IUPAC6-methyl-5,6-bis(methylsulfanyl)heptan-2-one
SMILESCSC(CCC(C)=O)C(C)(C)SC
InChIInChI=1S/C10H20OS2/c1-8(11)6-7-9(12-4)10(2,3)13-5/h9H,6-7H2,1-5H3
InChIKeyUMXGLMGMLUBWGC-UHFFFAOYSA-N
MW220.40 g/mol
LogP3.23
Rot. Bonds6

About 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one

6-methyl-5,6-bis(methylsulfanyl)heptan-2-one (PubChem CID 524108) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one.

Molecular Properties

Compound Name6-methyl-5,6-bis(methylsulfanyl)heptan-2-one
PubChem CID524108
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name6-methyl-5,6-bis(methylsulfanyl)heptan-2-one
SMILESCSC(CCC(C)=O)C(C)(C)SC
InChIInChI=1S/C10H20OS2/c1-8(11)6-7-9(12-4)10(2,3)13-5/h9H,6-7H2,1-5H3
InChIKeyUMXGLMGMLUBWGC-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-tert-butylsulfanylheptan-2-one
CID 134964902
3-Methylsulfanylheptan-2-one
CID 13275298
6-Methyl-3-sulfanylheptan-2-one
CID 140153876
5-Methyl-3-propylsulfanylhexan-2-one
CID 140159024
6-Methyl-3-methylsulfanylheptan-2-one
CID 140159025
5-Methyl-3-methylsulfanylhexan-2-one
CID 140159028
5-Methyl-3-propan-2-ylsulfanylhexan-2-one
CID 140159029
(4S)-4-methyl-3-methylsulfanylhexan-2-one
CID 140159033
S-(6-methyl-2-oxoheptan-3-yl) propanethioate
CID 140159051
S-(6-methyl-2-oxoheptan-3-yl) ethanethioate
CID 140159056
7-Ethylsulfanyl-3-methylheptan-2-one
CID 12668630
3-[(Methylsulfanyl)methyl]hexan-2-one
CID 100930199

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one?
The IUPAC name of 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one (CID 524108) is 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one.
What is the SMILES notation for 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one?
The canonical SMILES for 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one is CSC(CCC(C)=O)C(C)(C)SC.
What is the InChIKey of 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one?
The InChIKey is UMXGLMGMLUBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-8(11)6-7-9(12-4)10(2,3)13-5/h9H,6-7H2,1-5H3.
What are the key properties of 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one?
6-methyl-5,6-bis(methylsulfanyl)heptan-2-one has a molecular weight of 220.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6-bis(methylsulfanyl)heptan-2-one is sourced from PubChem (CID 524108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).