(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane

C16H29NS — CID 154693276

IUPAC(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane
SMILESCCC.CCC1C=CC(/C(SC)=C(\C)NC)=CC1
InChIInChI=1S/C13H21NS.C3H8/c1-5-11-6-8-12(9-7-11)13(15-4)10(2)14-3;1-3-2/h6,8-9,11,14H,5,7H2,1-4H3;3H2,1-2H3/b13-10-;
InChIKeyKXGUNYSVWCQUQY-ALUHPYBCSA-N
MW267.48 g/mol
LogP5.13
Rot. Bonds4

About (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane

(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane (PubChem CID 154693276) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane.

Molecular Properties

Compound Name(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane
PubChem CID154693276
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane
SMILESCCC.CCC1C=CC(/C(SC)=C(\C)NC)=CC1
InChIInChI=1S/C13H21NS.C3H8/c1-5-11-6-8-12(9-7-11)13(15-4)10(2)14-3;1-3-2/h6,8-9,11,14H,5,7H2,1-4H3;3H2,1-2H3/b13-10-;
InChIKeyKXGUNYSVWCQUQY-ALUHPYBCSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane?
The IUPAC name of (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane (CID 154693276) is (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane.
What is the SMILES notation for (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane?
The canonical SMILES for (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane is CCC.CCC1C=CC(/C(SC)=C(\C)NC)=CC1.
What is the InChIKey of (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane?
The InChIKey is KXGUNYSVWCQUQY-ALUHPYBCSA-N. The full InChI is InChI=1S/C13H21NS.C3H8/c1-5-11-6-8-12(9-7-11)13(15-4)10(2)14-3;1-3-2/h6,8-9,11,14H,5,7H2,1-4H3;3H2,1-2H3/b13-10-;.
What are the key properties of (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane?
(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane has a molecular weight of 267.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine;propane is sourced from PubChem (CID 154693276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).