(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine

C15H27NS — CID 10658554

IUPAC(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCSCNC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H27NS/c1-12-7-6-10-15(3,4)14(12)9-8-13(2)16-11-17-5/h7-9,13-14,16H,6,10-11H2,1-5H3/b9-8+
InChIKeyMQPFCOPXRXIPJB-CMDGGOBGSA-N
MW253.45 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine

(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (PubChem CID 10658554) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
PubChem CID10658554
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCSCNC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H27NS/c1-12-7-6-10-15(3,4)14(12)9-8-13(2)16-11-17-5/h7-9,13-14,16H,6,10-11H2,1-5H3/b9-8+
InChIKeyMQPFCOPXRXIPJB-CMDGGOBGSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 59888260
N-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 72588400
6-ethyl-N,5,6,7-tetramethylnon-3-en-2-amine
CID 123211103
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 139984381
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10586999
[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
CID 10587728
[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
CID 10730356
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10731553
(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10966903

Frequently Asked Questions

What is the IUPAC name of (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The IUPAC name of (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (CID 10658554) is (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The canonical SMILES for (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is CSCNC(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The InChIKey is MQPFCOPXRXIPJB-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H27NS/c1-12-7-6-10-15(3,4)14(12)9-8-13(2)16-11-17-5/h7-9,13-14,16H,6,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine has a molecular weight of 253.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is sourced from PubChem (CID 10658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).