1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane

C14H30O2S — CID 20765245

IUPAC1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C14H30O2S/c1-13(2,3)10-8-7-9-11-17(15,16)12-14(4,5)6/h7-12H2,1-6H3
InChIKeyMAMHWDYYFMXBTA-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.05
Rot. Bonds6

About 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane

1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane (PubChem CID 20765245) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane
PubChem CID20765245
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane
SMILESCC(C)(C)CCCCCS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C14H30O2S/c1-13(2,3)10-8-7-9-11-17(15,16)12-14(4,5)6/h7-12H2,1-6H3
InChIKeyMAMHWDYYFMXBTA-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.05
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

Cambridge id 5104102
CID 2172840
3-(Butylsulfonyl)-2,2-dimethylbutane
CID 129805925
3-Ethyl-6-fluoro-3-methylthiepane 1,1-dioxide
CID 140071313
3,3-Diethyl-6-fluorothiepane 1,1-dioxide
CID 140071340
(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
1-Ethylsulfonyl-3,3-dimethylbutane
CID 11367335
2,3-Ditert-butylthiirane 1,1-dioxide
CID 12635400
1-Tert-butylsulfonylheptane
CID 13790689
4,4-Dimethylthiepane 1,1-dioxide
CID 18723218

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane (CID 20765245) is 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane is CC(C)(C)CCCCCS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane?
The InChIKey is MAMHWDYYFMXBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-13(2,3)10-8-7-9-11-17(15,16)12-14(4,5)6/h7-12H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane?
1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane has a molecular weight of 262.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-6,6-dimethylheptane is sourced from PubChem (CID 20765245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).