(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol

C9H16OS — CID 163244428

IUPAC(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
SMILESCC/C(=C\C=C(/C)OC)CS
InChIInChI=1S/C9H16OS/c1-4-9(7-11)6-5-8(2)10-3/h5-6,11H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyVYCKNFTVSLYGHK-XVYDYJIPSA-N
MW172.29 g/mol
LogP2.80
Rot. Bonds4

About (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol

(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol (PubChem CID 163244428) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
PubChem CID163244428
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
SMILESCC/C(=C\C=C(/C)OC)CS
InChIInChI=1S/C9H16OS/c1-4-9(7-11)6-5-8(2)10-3/h5-6,11H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyVYCKNFTVSLYGHK-XVYDYJIPSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-2,3-dimethylocta-3,5-diene-1-thiol
CID 90959287
(4-Methoxycyclohexa-1,3-dien-1-yl)methanethiol
CID 90961704
5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
3-Methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene
CID 123874128
(E,3Z)-3-ethylidene-4-methoxyhept-4-ene-1-thiol
CID 139376404
(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol
CID 143298078
(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol
CID 143901449
(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
CID 144839159
ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
CID 145126056
(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
CID 174305397
(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
CID 145126057

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol?
The IUPAC name of (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol (CID 163244428) is (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol.
What is the SMILES notation for (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol?
The canonical SMILES for (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol is CC/C(=C\C=C(/C)OC)CS.
What is the InChIKey of (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol?
The InChIKey is VYCKNFTVSLYGHK-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-9(7-11)6-5-8(2)10-3/h5-6,11H,4,7H2,1-3H3/b8-5+,9-6+.
What are the key properties of (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol?
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol has a molecular weight of 172.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol is sourced from PubChem (CID 163244428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).