(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane

C14H20OS — CID 142113440

IUPAC(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane
SMILESC/C=C\C=c1\cccc(S)\c1=C/CO.CC
InChIInChI=1S/C12H14OS.C2H6/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13;1-2/h2-8,13-14H,9H2,1H3;1-2H3/b3-2-,10-5-,11-8-;
InChIKeyUNEXTGHLRZZJFO-HQJYQRBXSA-N
MW236.38 g/mol
LogP2.13
Rot. Bonds2

About (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane

(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane (PubChem CID 142113440) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane.

Molecular Properties

Compound Name(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane
PubChem CID142113440
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane
SMILESC/C=C\C=c1\cccc(S)\c1=C/CO.CC
InChIInChI=1S/C12H14OS.C2H6/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13;1-2/h2-8,13-14H,9H2,1H3;1-2H3/b3-2-,10-5-,11-8-;
InChIKeyUNEXTGHLRZZJFO-HQJYQRBXSA-N
XLogP2.13
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Octatrien-1-ol, 3,7-dimethyl-(E,E)-
CID 5466598
(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-ol
CID 6481134
(2Z,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-ol
CID 6481135
3,7-Dimethyl-2,4,6,8-nonatetraenol
CID 129723042
(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraen-1-ol
CID 10192684
(2E)-3-ethenyl-4-methylpenta-2,4-dien-1-ol
CID 101855239
(2Z,4E)-3-methylnona-2,4-dien-1-ol
CID 134983381
(2E,4E,6E)-4,6-dimethylocta-2,4,6-trien-1-ol
CID 135011847
2,4,6-Octatrien-1-ol, 3,7-dimethyl-, (E,E)-
CID 533989
(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraen-1-ol
CID 14707673
(2E)-2-cyclohexa-2,4-dien-1-ylideneethanol
CID 14764376
(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
CID 15379664

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane?
The IUPAC name of (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane (CID 142113440) is (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane.
What is the SMILES notation for (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane?
The canonical SMILES for (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane is C/C=C\C=c1\cccc(S)\c1=C/CO.CC.
What is the InChIKey of (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane?
The InChIKey is UNEXTGHLRZZJFO-HQJYQRBXSA-N. The full InChI is InChI=1S/C12H14OS.C2H6/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13;1-2/h2-8,13-14H,9H2,1H3;1-2H3/b3-2-,10-5-,11-8-;.
What are the key properties of (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane?
(2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane has a molecular weight of 236.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6Z)-6-[(Z)-but-2-enylidene]-2-sulfanylcyclohexa-2,4-dien-1-ylidene]ethanol;ethane is sourced from PubChem (CID 142113440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).