6,6-dimethyl-1-methylsulfonylheptane

C10H22O2S — CID 157459266

IUPAC6,6-dimethyl-1-methylsulfonylheptane
SMILESCC(C)(C)CCCCCS(C)(=O)=O
InChIInChI=1S/C10H22O2S/c1-10(2,3)8-6-5-7-9-13(4,11)12/h5-9H2,1-4H3
InChIKeyDVJQZIVEBXCPTI-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.64
Rot. Bonds5

About 6,6-dimethyl-1-methylsulfonylheptane

6,6-dimethyl-1-methylsulfonylheptane (PubChem CID 157459266) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 6,6-dimethyl-1-methylsulfonylheptane.

Molecular Properties

Compound Name6,6-dimethyl-1-methylsulfonylheptane
PubChem CID157459266
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name6,6-dimethyl-1-methylsulfonylheptane
SMILESCC(C)(C)CCCCCS(C)(=O)=O
InChIInChI=1S/C10H22O2S/c1-10(2,3)8-6-5-7-9-13(4,11)12/h5-9H2,1-4H3
InChIKeyDVJQZIVEBXCPTI-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-methylsulfonylhexane
CID 13525653
2-Methyl-3-methylsulfonylhexane
CID 123139265
1,1,1-Trifluoro-2,5,5-trimethyl-7-methylsulfonyl-2-(trifluoromethyl)heptane
CID 146246437
6,6-Dimethyl-1-methylsulfonyl-3,3-bis(trifluoromethyl)heptane
CID 162564950
2-Methyl-1-methylsulfonylhexane
CID 58214367
3-Pentylthietane 1,1-dioxide
CID 129773428
(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
CID 134886641
2,2-Dimethyl-3-(trifluoromethylsulfonyl)decane
CID 151291738
5-Ethylsulfonyl-2,8-dimethylnonane
CID 270427
1-Ethylsulfonyl-4,4-dimethylpentane
CID 11148231
2,3-Ditert-butylthiirane 1,1-dioxide
CID 12635400
2-Methyl-3-propylsulfonylnonane
CID 20373462

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-methylsulfonylheptane?
The IUPAC name of 6,6-dimethyl-1-methylsulfonylheptane (CID 157459266) is 6,6-dimethyl-1-methylsulfonylheptane.
What is the SMILES notation for 6,6-dimethyl-1-methylsulfonylheptane?
The canonical SMILES for 6,6-dimethyl-1-methylsulfonylheptane is CC(C)(C)CCCCCS(C)(=O)=O.
What is the InChIKey of 6,6-dimethyl-1-methylsulfonylheptane?
The InChIKey is DVJQZIVEBXCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-10(2,3)8-6-5-7-9-13(4,11)12/h5-9H2,1-4H3.
What are the key properties of 6,6-dimethyl-1-methylsulfonylheptane?
6,6-dimethyl-1-methylsulfonylheptane has a molecular weight of 206.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-methylsulfonylheptane is sourced from PubChem (CID 157459266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).