ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene

C15H24S — CID 142555461

IUPACethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
SMILESC/C=C\C=C(/C)S.CC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H10S.C2H6/c1-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-2/h2-6H,1H3;3-5,7H,1-2H3;1-2H3/b;4-3-,6-5+;
InChIKeyGRORDKNVLSMHDD-UJBRKUMZSA-N
MW236.42 g/mol
LogP5.42
Rot. Bonds1

About ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene

ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene (PubChem CID 142555461) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene.

Molecular Properties

Compound Nameethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
PubChem CID142555461
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Nameethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
SMILESC/C=C\C=C(/C)S.CC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H10S.C2H6/c1-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-2/h2-6H,1H3;3-5,7H,1-2H3;1-2H3/b;4-3-,6-5+;
InChIKeyGRORDKNVLSMHDD-UJBRKUMZSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene?
The IUPAC name of ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene (CID 142555461) is ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene.
What is the SMILES notation for ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene?
The canonical SMILES for ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene is C/C=C\C=C(/C)S.CC.Cc1ccccc1.
What is the InChIKey of ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene?
The InChIKey is GRORDKNVLSMHDD-UJBRKUMZSA-N. The full InChI is InChI=1S/C7H8.C6H10S.C2H6/c1-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-2/h2-6H,1H3;3-5,7H,1-2H3;1-2H3/b;4-3-,6-5+;.
What are the key properties of ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene?
ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene has a molecular weight of 236.42 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene is sourced from PubChem (CID 142555461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).