(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine

C14H25NO2S — CID 126735653

IUPAC(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
SMILESC/C(=C\C=C(/C1CCCCC1)S(C)(=O)=O)[C@H](C)N
InChIInChI=1S/C14H25NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h9-10,12-13H,4-8,15H2,1-3H3/b11-9+,14-10+/t12-/m0/s1
InChIKeyXJJQTVJUUPNHGO-CESAJSJXSA-N
MW271.43 g/mol
LogP2.79
Rot. Bonds4

About (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine

(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine (PubChem CID 126735653) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
PubChem CID126735653
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine
SMILESC/C(=C\C=C(/C1CCCCC1)S(C)(=O)=O)[C@H](C)N
InChIInChI=1S/C14H25NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h9-10,12-13H,4-8,15H2,1-3H3/b11-9+,14-10+/t12-/m0/s1
InChIKeyXJJQTVJUUPNHGO-CESAJSJXSA-N
XLogP2.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The IUPAC name of (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine (CID 126735653) is (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine.
What is the SMILES notation for (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The canonical SMILES for (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine is C/C(=C\C=C(/C1CCCCC1)S(C)(=O)=O)[C@H](C)N.
What is the InChIKey of (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
The InChIKey is XJJQTVJUUPNHGO-CESAJSJXSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-11(12(2)15)9-10-14(18(3,16)17)13-7-5-4-6-8-13/h9-10,12-13H,4-8,15H2,1-3H3/b11-9+,14-10+/t12-/m0/s1.
What are the key properties of (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine?
(2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine has a molecular weight of 271.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E)-6-cyclohexyl-3-methyl-6-methylsulfonylhexa-3,5-dien-2-amine is sourced from PubChem (CID 126735653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).