1-ethylsulfonyl-3-methylhexane

C9H20O2S — CID 150377536

IUPAC1-ethylsulfonyl-3-methylhexane
SMILESCCCC(C)CCS(=O)(=O)CC
InChIInChI=1S/C9H20O2S/c1-4-6-9(3)7-8-12(10,11)5-2/h9H,4-8H2,1-3H3
InChIKeyGZAGUELABGTHLD-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.25
Rot. Bonds6

About 1-ethylsulfonyl-3-methylhexane

1-ethylsulfonyl-3-methylhexane (PubChem CID 150377536) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-methylhexane.

Molecular Properties

Compound Name1-ethylsulfonyl-3-methylhexane
PubChem CID150377536
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-ethylsulfonyl-3-methylhexane
SMILESCCCC(C)CCS(=O)(=O)CC
InChIInChI=1S/C9H20O2S/c1-4-6-9(3)7-8-12(10,11)5-2/h9H,4-8H2,1-3H3
InChIKeyGZAGUELABGTHLD-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylsulfonyl-2-methylbutan-1-ol
CID 66058110
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
4-methylheptane;propane
CID 142171269
1-bromo-2-methyl-4-propylsulfonylbutane
CID 106734589
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
acetylene;4-methylheptane
CID 143164229
N,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729620
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
4-methylheptane;pentane
CID 142501546
4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
N,4-dimethyl-6-propylsulfonylhexan-2-amine
CID 106732347

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-methylhexane?
The IUPAC name of 1-ethylsulfonyl-3-methylhexane (CID 150377536) is 1-ethylsulfonyl-3-methylhexane.
What is the SMILES notation for 1-ethylsulfonyl-3-methylhexane?
The canonical SMILES for 1-ethylsulfonyl-3-methylhexane is CCCC(C)CCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonyl-3-methylhexane?
The InChIKey is GZAGUELABGTHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-4-6-9(3)7-8-12(10,11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-3-methylhexane?
1-ethylsulfonyl-3-methylhexane has a molecular weight of 192.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-methylhexane is sourced from PubChem (CID 150377536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).