(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine

C14H23NO2S — CID 126735693

IUPAC(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
SMILESC/C(=C\C=C(/C1C=CCCC1)S(C)(=O)=O)[C@@H](C)N
InChIInChI=1S/C14H23NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h5,7,9-10,12-13H,4,6,8,15H2,1-3H3/b11-9+,14-10+/t12-,13?/m1/s1
InChIKeyHHJSRXJEALCICX-RMHYCNBISA-N
MW269.41 g/mol
LogP2.56
Rot. Bonds4

About (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine

(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine (PubChem CID 126735693) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
PubChem CID126735693
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
SMILESC/C(=C\C=C(/C1C=CCCC1)S(C)(=O)=O)[C@@H](C)N
InChIInChI=1S/C14H23NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h5,7,9-10,12-13H,4,6,8,15H2,1-3H3/b11-9+,14-10+/t12-,13?/m1/s1
InChIKeyHHJSRXJEALCICX-RMHYCNBISA-N
XLogP2.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The IUPAC name of (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine (CID 126735693) is (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine.
What is the SMILES notation for (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The canonical SMILES for (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine is C/C(=C\C=C(/C1C=CCCC1)S(C)(=O)=O)[C@@H](C)N.
What is the InChIKey of (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The InChIKey is HHJSRXJEALCICX-RMHYCNBISA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h5,7,9-10,12-13H,4,6,8,15H2,1-3H3/b11-9+,14-10+/t12-,13?/m1/s1.
What are the key properties of (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
(2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine has a molecular weight of 269.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-6-cyclohex-2-en-1-yl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine is sourced from PubChem (CID 126735693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).