(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione

C15H20OS — CID 135037122

IUPAC(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione
SMILESCC(C)=CCCC(C)O/C=C1\C=CC=CC1=S
InChIInChI=1S/C15H20OS/c1-12(2)7-6-8-13(3)16-11-14-9-4-5-10-15(14)17/h4-5,7,9-11,13H,6,8H2,1-3H3/b14-11+
InChIKeyXILQKRNDOSKZJJ-SDNWHVSQSA-N
MW248.39 g/mol
LogP4.52
Rot. Bonds5

About (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione

(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione (PubChem CID 135037122) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione
PubChem CID135037122
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione
SMILESCC(C)=CCCC(C)O/C=C1\C=CC=CC1=S
InChIInChI=1S/C15H20OS/c1-12(2)7-6-8-13(3)16-11-14-9-4-5-10-15(14)17/h4-5,7,9-11,13H,6,8H2,1-3H3/b14-11+
InChIKeyXILQKRNDOSKZJJ-SDNWHVSQSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-Propen-1-yl)-6-(thioxomethoxy)-3,5-cyclohexadiene-1,2-dithione
CID 53644938
3-[4-Methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
CID 129628408
2-Propoxycyclohexa-2,4-diene-1-thione
CID 21273365
2-Ethoxycyclohexa-2,4-diene-1-thione
CID 21897196
2-(3,7,11-Trimethyldodeca-2,6,10-trienoxy)cyclohexa-2,4-diene-1-thione
CID 87353523
(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione
CID 90760818
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
2-Ethenyl-1-propan-2-yloxycyclohexa-1,3-diene
CID 130394697
(E)-3-[4-methoxy-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl]prop-2-enethial
CID 140524542
O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate
CID 52987764
2-Methyl-1-propan-2-yloxycyclohexa-1,3-diene
CID 170941606

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione?
The IUPAC name of (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione (CID 135037122) is (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione is CC(C)=CCCC(C)O/C=C1\C=CC=CC1=S.
What is the InChIKey of (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione?
The InChIKey is XILQKRNDOSKZJJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H20OS/c1-12(2)7-6-8-13(3)16-11-14-9-4-5-10-15(14)17/h4-5,7,9-11,13H,6,8H2,1-3H3/b14-11+.
What are the key properties of (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione?
(6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione has a molecular weight of 248.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(6-methylhept-5-en-2-yloxymethylidene)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 135037122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).