(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine

C16H23NS — CID 89320796

IUPAC(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)CCC1=CCCC=C1SC
InChIInChI=1S/C16H23NS/c1-4-13(12-15(17)5-2)10-11-14-8-6-7-9-16(14)18-3/h4-5,8-9,12H,2,6-7,10-11,17H2,1,3H3/b13-4-,15-12+
InChIKeyZZPYMDXKCOJBJX-YGEYGYLASA-N
MW261.43 g/mol
LogP4.71
Rot. Bonds6

About (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine

(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine (PubChem CID 89320796) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine
PubChem CID89320796
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C(=C/C)CCC1=CCCC=C1SC
InChIInChI=1S/C16H23NS/c1-4-13(12-15(17)5-2)10-11-14-8-6-7-9-16(14)18-3/h4-5,8-9,12H,2,6-7,10-11,17H2,1,3H3/b13-4-,15-12+
InChIKeyZZPYMDXKCOJBJX-YGEYGYLASA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine (CID 89320796) is (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(=C/C)CCC1=CCCC=C1SC.
What is the InChIKey of (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine?
The InChIKey is ZZPYMDXKCOJBJX-YGEYGYLASA-N. The full InChI is InChI=1S/C16H23NS/c1-4-13(12-15(17)5-2)10-11-14-8-6-7-9-16(14)18-3/h4-5,8-9,12H,2,6-7,10-11,17H2,1,3H3/b13-4-,15-12+.
What are the key properties of (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine?
(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine has a molecular weight of 261.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 89320796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).