(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol

C13H20OS — CID 144599318

IUPAC(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
SMILESC/C=C(\OCC)[C@H](CS)C1=CCCC=C1
InChIInChI=1S/C13H20OS/c1-3-13(14-4-2)12(10-15)11-8-6-5-7-9-11/h3,6,8-9,12,15H,4-5,7,10H2,1-2H3/b13-3-/t12-/m1/s1
InChIKeyBEXVPAXRLKEYST-PXFUOSDGSA-N
MW224.37 g/mol
LogP3.75
Rot. Bonds5

About (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol

(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol (PubChem CID 144599318) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol.

Molecular Properties

Compound Name(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
PubChem CID144599318
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
SMILESC/C=C(\OCC)[C@H](CS)C1=CCCC=C1
InChIInChI=1S/C13H20OS/c1-3-13(14-4-2)12(10-15)11-8-6-5-7-9-11/h3,6,8-9,12,15H,4-5,7,10H2,1-2H3/b13-3-/t12-/m1/s1
InChIKeyBEXVPAXRLKEYST-PXFUOSDGSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol
CID 89159245
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
6-Methoxy-2,3-dimethylocta-3,5-diene-1-thiol
CID 90959287
5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
3-(Cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol
CID 134556363
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432
2-Ethoxycyclohexa-2,4-diene-1-thiol
CID 143497837
2-(Cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol
CID 145072941
2-[(2-Methyl-6-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]thiirane
CID 153659080
(8E)-8-methoxy-3-methylundeca-4,8-diene-1-thiol
CID 156293226

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol?
The IUPAC name of (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol (CID 144599318) is (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol.
What is the SMILES notation for (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol?
The canonical SMILES for (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol is C/C=C(\OCC)[C@H](CS)C1=CCCC=C1.
What is the InChIKey of (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol?
The InChIKey is BEXVPAXRLKEYST-PXFUOSDGSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-13(14-4-2)12(10-15)11-8-6-5-7-9-11/h3,6,8-9,12,15H,4-5,7,10H2,1-2H3/b13-3-/t12-/m1/s1.
What are the key properties of (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol?
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol has a molecular weight of 224.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol is sourced from PubChem (CID 144599318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).