1-[(1R)-1-chloroethyl]sulfonylbutane

C6H13ClO2S — CID 94036808

IUPAC1-[(1R)-1-chloroethyl]sulfonylbutane
SMILESCCCCS(=O)(=O)[C@@H](C)Cl
InChIInChI=1S/C6H13ClO2S/c1-3-4-5-10(8,9)6(2)7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIDQBCPNGLUITQZ-LURJTMIESA-N
MW184.69 g/mol
LogP1.79
Rot. Bonds4

About 1-[(1R)-1-chloroethyl]sulfonylbutane

1-[(1R)-1-chloroethyl]sulfonylbutane (PubChem CID 94036808) has the molecular formula C6H13ClO2S and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-[(1R)-1-chloroethyl]sulfonylbutane.

Molecular Properties

Compound Name1-[(1R)-1-chloroethyl]sulfonylbutane
PubChem CID94036808
Molecular FormulaC6H13ClO2S
Molecular Weight184.69 g/mol
Exact Mass184.03
IUPAC Name1-[(1R)-1-chloroethyl]sulfonylbutane
SMILESCCCCS(=O)(=O)[C@@H](C)Cl
InChIInChI=1S/C6H13ClO2S/c1-3-4-5-10(8,9)6(2)7/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIDQBCPNGLUITQZ-LURJTMIESA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloroethylsulfonyl)propane
CID 23323737
(1R)-1-chloro-1-ethylsulfonylethane
CID 94036814
1-butylsulfonylethanol
CID 57246479
1-chloro-1-(2-chloroethylsulfonyl)ethane
CID 118209400
1-propan-2-ylsulfonylhexane
CID 59079246
1-butan-2-ylsulfonylpentane
CID 159645630
1-ethylsulfonylsulfonylbutane
CID 141390802
3-pentylsulfonylbutan-2-amine
CID 107758703
2-butylsulfonylbutan-1-amine
CID 64698650
(2S)-2-butylsulfonyl-2-chloro-1-morpholin-4-ylethanone
CID 92652719
4-butylsulfonyl-N-ethylpentan-2-amine
CID 64704591
1-pentan-3-ylsulfonyldodecane
CID 90977253

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-chloroethyl]sulfonylbutane?
The IUPAC name of 1-[(1R)-1-chloroethyl]sulfonylbutane (CID 94036808) is 1-[(1R)-1-chloroethyl]sulfonylbutane.
What is the SMILES notation for 1-[(1R)-1-chloroethyl]sulfonylbutane?
The canonical SMILES for 1-[(1R)-1-chloroethyl]sulfonylbutane is CCCCS(=O)(=O)[C@@H](C)Cl.
What is the InChIKey of 1-[(1R)-1-chloroethyl]sulfonylbutane?
The InChIKey is IDQBCPNGLUITQZ-LURJTMIESA-N. The full InChI is InChI=1S/C6H13ClO2S/c1-3-4-5-10(8,9)6(2)7/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 1-[(1R)-1-chloroethyl]sulfonylbutane?
1-[(1R)-1-chloroethyl]sulfonylbutane has a molecular weight of 184.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-chloroethyl]sulfonylbutane is sourced from PubChem (CID 94036808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).