(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol

C22H38S — CID 173468249

IUPAC(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol
SMILESCCC(=C\C/C=C(\C)C(C)(CC)CCC=C(C)C)/C(C)=C/CS
InChIInChI=1S/C22H38S/c1-8-21(19(5)15-17-23)14-10-13-20(6)22(7,9-2)16-11-12-18(3)4/h12-15,23H,8-11,16-17H2,1-7H3/b19-15+,20-13+,21-14+
InChIKeyBAEMKAATKUUZOP-YIYGKJNXSA-N
MW334.61 g/mol
LogP7.70
Rot. Bonds10

About (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol

(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol (PubChem CID 173468249) has the molecular formula C22H38S and a molecular weight of 334.61 g/mol. Its IUPAC name is (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol.

Molecular Properties

Compound Name(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol
PubChem CID173468249
Molecular FormulaC22H38S
Molecular Weight334.61 g/mol
Exact Mass334.27
IUPAC Name(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol
SMILESCCC(=C\C/C=C(\C)C(C)(CC)CCC=C(C)C)/C(C)=C/CS
InChIInChI=1S/C22H38S/c1-8-21(19(5)15-17-23)14-10-13-20(6)22(7,9-2)16-11-12-18(3)4/h12-15,23H,8-11,16-17H2,1-7H3/b19-15+,20-13+,21-14+
InChIKeyBAEMKAATKUUZOP-YIYGKJNXSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.61
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene
CID 123925611
methane;(6E,9E)-2,6,10,11,11-pentamethyldodeca-2,6,9-triene
CID 159897256
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171
[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
CID 131977515
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene
CID 162436805
3,7-dimethylocta-1,6-dien-3-yl 4,8-dioxodecanoate
CID 87885017
6-ethenyl-2,6-dimethyl-8-methylidenedec-2-ene
CID 154718981
5-methylhex-4-ene-1-thiol
CID 123779789
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol?
The IUPAC name of (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol (CID 173468249) is (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol.
What is the SMILES notation for (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol?
The canonical SMILES for (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol is CCC(=C\C/C=C(\C)C(C)(CC)CCC=C(C)C)/C(C)=C/CS.
What is the InChIKey of (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol?
The InChIKey is BAEMKAATKUUZOP-YIYGKJNXSA-N. The full InChI is InChI=1S/C22H38S/c1-8-21(19(5)15-17-23)14-10-13-20(6)22(7,9-2)16-11-12-18(3)4/h12-15,23H,8-11,16-17H2,1-7H3/b19-15+,20-13+,21-14+.
What are the key properties of (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol?
(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol has a molecular weight of 334.61 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol is sourced from PubChem (CID 173468249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).