5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal

C10H18O2S — CID 160800874

IUPAC5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal
SMILESCSCCC(CC=O)C(=O)C(C)C
InChIInChI=1S/C10H18O2S/c1-8(2)10(12)9(4-6-11)5-7-13-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyRSTHZZOAYLXBTO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.17
Rot. Bonds7

About 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal

5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal (PubChem CID 160800874) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal.

Molecular Properties

Compound Name5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal
PubChem CID160800874
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal
SMILESCSCCC(CC=O)C(=O)C(C)C
InChIInChI=1S/C10H18O2S/c1-8(2)10(12)9(4-6-11)5-7-13-3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyRSTHZZOAYLXBTO-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methyl-6-methylsulfanylhexan-3-one;ethane
CID 142239470
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
butan-2-one;3-methylbutanal
CID 158821469
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-(aminomethyl)-4-methylsulfanylbutanoic acid
CID 55297456
1,1-dichloro-3-methylsulfanylpropane
CID 119095673
N-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 54055812
2,4-dimethyl-1-methylsulfanylpentan-3-one
CID 59753274
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
CID 158178578
(4S)-2-methyl-4-methylsulfanylheptan-3-one
CID 142011947

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal?
The IUPAC name of 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal (CID 160800874) is 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal.
What is the SMILES notation for 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal?
The canonical SMILES for 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal is CSCCC(CC=O)C(=O)C(C)C.
What is the InChIKey of 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal?
The InChIKey is RSTHZZOAYLXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(2)10(12)9(4-6-11)5-7-13-3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal?
5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal has a molecular weight of 202.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal is sourced from PubChem (CID 160800874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).