(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one

C8H17NO3S — CID 121246024

IUPAC(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one
SMILESCCC(=O)[C@H](CCS(C)(=O)=O)NC
InChIInChI=1S/C8H17NO3S/c1-4-8(10)7(9-2)5-6-13(3,11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySHCQBLBJLWIUQY-ZETCQYMHSA-N
MW207.29 g/mol
LogP-0.01
Rot. Bonds6

About (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one

(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one (PubChem CID 121246024) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one
PubChem CID121246024
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one
SMILESCCC(=O)[C@H](CCS(C)(=O)=O)NC
InChIInChI=1S/C8H17NO3S/c1-4-8(10)7(9-2)5-6-13(3,11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySHCQBLBJLWIUQY-ZETCQYMHSA-N
XLogP-0.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one?
The IUPAC name of (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one (CID 121246024) is (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one.
What is the SMILES notation for (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one?
The canonical SMILES for (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one is CCC(=O)[C@H](CCS(C)(=O)=O)NC.
What is the InChIKey of (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one?
The InChIKey is SHCQBLBJLWIUQY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-4-8(10)7(9-2)5-6-13(3,11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one?
(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one has a molecular weight of 207.29 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methylamino)-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 121246024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).