(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol

C15H26S — CID 138534065

IUPAC(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol
SMILESC=C/C=C(\C=C/CS)C(CC)CC(C)(C)C
InChIInChI=1S/C15H26S/c1-6-9-14(10-8-11-16)13(7-2)12-15(3,4)5/h6,8-10,13,16H,1,7,11-12H2,2-5H3/b10-8-,14-9+
InChIKeyODRKWLHBNHDJKE-YYTLBARXSA-N
MW238.44 g/mol
LogP5.05
Rot. Bonds6

About (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol

(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol (PubChem CID 138534065) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol.

Molecular Properties

Compound Name(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol
PubChem CID138534065
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol
SMILESC=C/C=C(\C=C/CS)C(CC)CC(C)(C)C
InChIInChI=1S/C15H26S/c1-6-9-14(10-8-11-16)13(7-2)12-15(3,4)5/h6,8-10,13,16H,1,7,11-12H2,2-5H3/b10-8-,14-9+
InChIKeyODRKWLHBNHDJKE-YYTLBARXSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.05
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

(3E,4Z)-2-(2,2-dimethylpropyl)-3-ethylidenehepta-4,6-dien-1-amine
CID 126671380
(Z,5Z)-6-methyl-5-prop-2-enylidenedec-3-ene
CID 144893155
(5Z)-2,2-dimethyl-5-propoxyocta-5,7-dien-4-ol
CID 143080299
(Z,3E)-N,2-dimethyl-3-prop-2-enylidenehept-4-enamide
CID 170070628
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-ol
CID 156838266
(3E)-5-ethylocta-1,3,7-trien-4-amine
CID 134331827
ethane;(3E)-3-ethenylhexa-3,5-diene-1,2-diol
CID 145139860
methane;(2Z,4E,7E,8Z)-6-methyl-5-[(Z)-prop-1-enyl]-7-prop-2-enylideneundeca-2,4,8-triene
CID 143782446
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
(3Z)-2-ethyl-3-(methylideneamino)hexa-3,5-dien-1-ol
CID 177062750
ethane;(3E,6E,7Z)-4-ethenyl-6-ethylidene-5-methylnona-1,3,7-triene
CID 143201659
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol?
The IUPAC name of (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol (CID 138534065) is (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol.
What is the SMILES notation for (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol?
The canonical SMILES for (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol is C=C/C=C(\C=C/CS)C(CC)CC(C)(C)C.
What is the InChIKey of (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol?
The InChIKey is ODRKWLHBNHDJKE-YYTLBARXSA-N. The full InChI is InChI=1S/C15H26S/c1-6-9-14(10-8-11-16)13(7-2)12-15(3,4)5/h6,8-10,13,16H,1,7,11-12H2,2-5H3/b10-8-,14-9+.
What are the key properties of (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol?
(Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol has a molecular weight of 238.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-5-ethyl-7,7-dimethyl-4-prop-2-enylideneoct-2-ene-1-thiol is sourced from PubChem (CID 138534065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).