(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine

C10H21NO2S — CID 97230947

IUPAC(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine
SMILESC=CC[C@H](C)[C@H](C)NCCS(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-5-6-9(2)10(3)11-7-8-14(4,12)13/h5,9-11H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyNKHPRGGQSSVCAV-UWVGGRQHSA-N
MW219.35 g/mol
LogP1.22
Rot. Bonds7

About (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine

(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine (PubChem CID 97230947) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine
PubChem CID97230947
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine
SMILESC=CC[C@H](C)[C@H](C)NCCS(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-5-6-9(2)10(3)11-7-8-14(4,12)13/h5,9-11H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyNKHPRGGQSSVCAV-UWVGGRQHSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine?
The IUPAC name of (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine (CID 97230947) is (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine.
What is the SMILES notation for (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine?
The canonical SMILES for (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine is C=CC[C@H](C)[C@H](C)NCCS(C)(=O)=O.
What is the InChIKey of (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine?
The InChIKey is NKHPRGGQSSVCAV-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-5-6-9(2)10(3)11-7-8-14(4,12)13/h5,9-11H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine?
(2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine has a molecular weight of 219.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-(2-methylsulfonylethyl)hex-5-en-2-amine is sourced from PubChem (CID 97230947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).