1-butan-2-ylsulfonylpentane

C9H20O2S — CID 159645630

IUPAC1-butan-2-ylsulfonylpentane
SMILESCCCCCS(=O)(=O)C(C)CC
InChIInChI=1S/C9H20O2S/c1-4-6-7-8-12(10,11)9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyMQXMSPUYUNPEFT-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.39
Rot. Bonds6

About 1-butan-2-ylsulfonylpentane

1-butan-2-ylsulfonylpentane (PubChem CID 159645630) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-butan-2-ylsulfonylpentane.

Molecular Properties

Compound Name1-butan-2-ylsulfonylpentane
PubChem CID159645630
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-butan-2-ylsulfonylpentane
SMILESCCCCCS(=O)(=O)C(C)CC
InChIInChI=1S/C9H20O2S/c1-4-6-7-8-12(10,11)9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyMQXMSPUYUNPEFT-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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

N-(2-butan-2-ylsulfonylethyl)pentan-1-amine
CID 106512745
1-propan-2-ylsulfonylhexane
CID 59079246
3-pentylsulfonylbutan-2-amine
CID 107758703
3-pentylsulfonylbutanenitrile
CID 107766802
1-pentan-3-ylsulfonyldodecane
CID 90977253
4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine
CID 106512726
2-pentylsulfonyl-N-prop-2-ynylpropan-1-amine
CID 107757199
2-(3-azidopropylsulfonyl)butane
CID 61396888
2-octylsulfonylpropylbenzene
CID 154336475
N-ethyl-2-pentylsulfonylpentan-3-amine
CID 107758688
2-octylsulfonylpropanoate
CID 57360053
2-octadecylsulfonylpropanoic acid
CID 22623737

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfonylpentane?
The IUPAC name of 1-butan-2-ylsulfonylpentane (CID 159645630) is 1-butan-2-ylsulfonylpentane.
What is the SMILES notation for 1-butan-2-ylsulfonylpentane?
The canonical SMILES for 1-butan-2-ylsulfonylpentane is CCCCCS(=O)(=O)C(C)CC.
What is the InChIKey of 1-butan-2-ylsulfonylpentane?
The InChIKey is MQXMSPUYUNPEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-4-6-7-8-12(10,11)9(3)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfonylpentane?
1-butan-2-ylsulfonylpentane has a molecular weight of 192.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfonylpentane is sourced from PubChem (CID 159645630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).