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

C14H19NS — CID 142140944

IUPAC(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
InChIInChI=1S/C14H19NS/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5/h6-10,16H,1,5H2,2-4H3/b8-7-,11-9-,12-10+
InChIKeyQJFORMIBSAPUGO-KGLDOBFESA-N
MW233.38 g/mol
LogP3.97
Rot. Bonds2

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

(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol (PubChem CID 142140944) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol.

Molecular Properties

Compound Name(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
PubChem CID142140944
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name(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
InChIInChI=1S/C14H19NS/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5/h6-10,16H,1,5H2,2-4H3/b8-7-,11-9-,12-10+
InChIKeyQJFORMIBSAPUGO-KGLDOBFESA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.97
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'}

Analyze (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol with MolForge

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Related Compounds

methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
N-(3,4,8-trimethyldeca-3,5,7,9-tetraen-5-yl)methanimine
CID 123924179
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
N-[(2Z,4Z,6E,7Z)-8-methyl-6-prop-2-enylidenedeca-2,4,7-trien-5-yl]methanimine
CID 130317733
ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
CID 142140943
ethane;N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]methanimine
CID 142183701
N-[(4E,6Z)-7-methyl-3-methylidenenona-1,4,6-trien-4-yl]methanimine
CID 142804452
ethene;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]methanimine
CID 142970985
ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine
CID 143213492
ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237245
ethane;N-[(4E,6Z)-3-methylideneocta-1,4,6-trien-4-yl]methanimine
CID 143619588
(3Z)-2,5-dimethyl-4-(methylideneamino)hexa-1,3,5-triene-3-thiol
CID 143996263

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The IUPAC name of (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol (CID 142140944) is (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol.
What is the SMILES notation for (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The canonical SMILES for (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.
What is the InChIKey of (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
The InChIKey is QJFORMIBSAPUGO-KGLDOBFESA-N. The full InChI is InChI=1S/C14H19NS/c1-6-11-9-14(4,16)8-7-13(2,3)10-12(11)15-5/h6-10,16H,1,5H2,2-4H3/b8-7-,11-9-,12-10+.
What are the key properties of (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol?
(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol has a molecular weight of 233.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol is sourced from PubChem (CID 142140944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).