2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol

C9H14OS — CID 145072941

IUPAC2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol
SMILESSCCOCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-4,9,11H,5-8H2
InChIKeyGCGSBSZDFBVUIW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.07
Rot. Bonds4

About 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol

2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol (PubChem CID 145072941) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol.

Molecular Properties

Compound Name2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol
PubChem CID145072941
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol
SMILESSCCOCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-4,9,11H,5-8H2
InChIKeyGCGSBSZDFBVUIW-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexa-2,4-dien-1-yl-1,4-oxathiine
CID 70615689
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
CID 144599318
2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol
CID 142831301

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol?
The IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol (CID 145072941) is 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol.
What is the SMILES notation for 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol?
The canonical SMILES for 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol is SCCOCC1C=CC=CC1.
What is the InChIKey of 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol?
The InChIKey is GCGSBSZDFBVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-4,9,11H,5-8H2.
What are the key properties of 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol?
2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol has a molecular weight of 170.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol is sourced from PubChem (CID 145072941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).