ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine

C18H25NS — CID 145381280

IUPACethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
SMILESC=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C.CC
InChIInChI=1S/C16H19NS.C2H6/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3;1-2/h5-10H,1-2,4,11,17H2,3H3;1-2H3/b13-7+,14-8+;
InChIKeyYJHQLCJCMGIJAU-IOJPAMHKSA-N
MW287.47 g/mol
LogP3.90
Rot. Bonds5

About ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine

ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine (PubChem CID 145381280) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Nameethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
PubChem CID145381280
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Nameethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
SMILESC=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C.CC
InChIInChI=1S/C16H19NS.C2H6/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3;1-2/h5-10H,1-2,4,11,17H2,3H3;1-2H3/b13-7+,14-8+;
InChIKeyYJHQLCJCMGIJAU-IOJPAMHKSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine (CID 145381280) is ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine is C=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C.CC.
What is the InChIKey of ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is YJHQLCJCMGIJAU-IOJPAMHKSA-N. The full InChI is InChI=1S/C16H19NS.C2H6/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3;1-2/h5-10H,1-2,4,11,17H2,3H3;1-2H3/b13-7+,14-8+;.
What are the key properties of ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 287.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 145381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).