3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine

C17H27NS — CID 126718786

IUPAC3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine
SMILESC=C(S/C=C\C)/C(C)=N\C(C(=C)C)=C(/C)CC(C)C
InChIInChI=1S/C17H27NS/c1-9-10-19-16(8)15(7)18-17(13(4)5)14(6)11-12(2)3/h9-10,12H,4,8,11H2,1-3,5-7H3/b10-9-,17-14+,18-15+
InChIKeyFCXWZPWLUACXGT-LFVZCMCKSA-N
MW277.48 g/mol
LogP6.12
Rot. Bonds7

About 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine

3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine (PubChem CID 126718786) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine.

Molecular Properties

Compound Name3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine
PubChem CID126718786
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine
SMILESC=C(S/C=C\C)/C(C)=N\C(C(=C)C)=C(/C)CC(C)C
InChIInChI=1S/C17H27NS/c1-9-10-19-16(8)15(7)18-17(13(4)5)14(6)11-12(2)3/h9-10,12H,4,8,11H2,1-3,5-7H3/b10-9-,17-14+,18-15+
InChIKeyFCXWZPWLUACXGT-LFVZCMCKSA-N
XLogP6.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine?
The IUPAC name of 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine (CID 126718786) is 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine.
What is the SMILES notation for 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine?
The canonical SMILES for 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine is C=C(S/C=C\C)/C(C)=N\C(C(=C)C)=C(/C)CC(C)C.
What is the InChIKey of 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine?
The InChIKey is FCXWZPWLUACXGT-LFVZCMCKSA-N. The full InChI is InChI=1S/C17H27NS/c1-9-10-19-16(8)15(7)18-17(13(4)5)14(6)11-12(2)3/h9-10,12H,4,8,11H2,1-3,5-7H3/b10-9-,17-14+,18-15+.
What are the key properties of 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine?
3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine has a molecular weight of 277.48 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-prop-1-enyl]sulfanyl-N-[(3E)-2,4,6-trimethylhepta-1,3-dien-3-yl]but-3-en-2-imine is sourced from PubChem (CID 126718786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).