ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol

C16H25NS — CID 142140943

IUPACethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
SMILESC=C/C1=C/C(C)(S)/C=C\C(C)(C)C=C1N=C.CC
InChIInChI=1S/C14H19NS.C2H6/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5;1-2/h6-10,16H,1,5H2,2-4H3;1-2H3/b8-7-,11-9-,12-10+;
InChIKeyFQDDIYYWZDKIMN-XVYXIABLSA-N
MW263.45 g/mol
LogP4.99
Rot. Bonds2

About ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol

ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol (PubChem CID 142140943) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol.

Molecular Properties

Compound Nameethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
PubChem CID142140943
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Nameethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
SMILESC=C/C1=C/C(C)(S)/C=C\C(C)(C)C=C1N=C.CC
InChIInChI=1S/C14H19NS.C2H6/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5;1-2/h6-10,16H,1,5H2,2-4H3;1-2H3/b8-7-,11-9-,12-10+;
InChIKeyFQDDIYYWZDKIMN-XVYXIABLSA-N
XLogP4.99
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237245
ethane;N-(7-ethenyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)methanimine
CID 144928932
N-[(3E,5E,7Z)-6-buta-1,3-dien-2-yl-3,8-dimethyldeca-1,3,5,7-tetraen-2-yl]methanimine
CID 174089130
ethane;N-[(3E,5Z)-5-ethenylhepta-1,3,5-trien-4-yl]methanimine;2-methylpropane
CID 178046177
(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
CID 142140944
N-[(3E,5Z,8E,9Z)-4-ethenyl-8-ethylidene-7-methylidenedodeca-3,5,9,11-tetraen-5-yl]methanimine
CID 142385260

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The IUPAC name of ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol (CID 142140943) is ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol.
What is the SMILES notation for ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The canonical SMILES for ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol is C=C/C1=C/C(C)(S)/C=C\C(C)(C)C=C1N=C.CC.
What is the InChIKey of ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The InChIKey is FQDDIYYWZDKIMN-XVYXIABLSA-N. The full InChI is InChI=1S/C14H19NS.C2H6/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5;1-2/h6-10,16H,1,5H2,2-4H3;1-2H3/b8-7-,11-9-,12-10+;.
What are the key properties of ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol has a molecular weight of 263.45 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol is sourced from PubChem (CID 142140943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).