ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol

C14H26OS — CID 145126056

IUPACethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
SMILESC/C=C(C#CCS)\C=C(/C)OC.CC.CC
InChIInChI=1S/C10H14OS.2C2H6/c1-4-10(6-5-7-12)8-9(2)11-3;2*1-2/h4,8,12H,7H2,1-3H3;2*1-2H3/b9-8+,10-4-;;
InChIKeyKDTFHPHBRBBRAJ-OIHDPVLJSA-N
MW242.43 g/mol
LogP4.47
Rot. Bonds2

About ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol

ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol (PubChem CID 145126056) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol.

Molecular Properties

Compound Nameethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
PubChem CID145126056
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Nameethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
SMILESC/C=C(C#CCS)\C=C(/C)OC.CC.CC
InChIInChI=1S/C10H14OS.2C2H6/c1-4-10(6-5-7-12)8-9(2)11-3;2*1-2/h4,8,12H,7H2,1-3H3;2*1-2H3/b9-8+,10-4-;;
InChIKeyKDTFHPHBRBBRAJ-OIHDPVLJSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-2,3-dimethylocta-3,5-diene-1-thiol
CID 90959287
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-diene-1-thiol
CID 163244428
(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol
CID 145126057

Frequently Asked Questions

What is the IUPAC name of ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol?
The IUPAC name of ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol (CID 145126056) is ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol.
What is the SMILES notation for ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol?
The canonical SMILES for ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol is C/C=C(C#CCS)\C=C(/C)OC.CC.CC.
What is the InChIKey of ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol?
The InChIKey is KDTFHPHBRBBRAJ-OIHDPVLJSA-N. The full InChI is InChI=1S/C10H14OS.2C2H6/c1-4-10(6-5-7-12)8-9(2)11-3;2*1-2/h4,8,12H,7H2,1-3H3;2*1-2H3/b9-8+,10-4-;;.
What are the key properties of ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol?
ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol has a molecular weight of 242.43 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,4E)-4-ethylidene-6-methoxyhept-5-en-2-yne-1-thiol is sourced from PubChem (CID 145126056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).