2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid

C8H8O2S — CID 173188664

IUPAC2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1C=CC=CC1=S
InChIInChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,6H,5H2,(H,9,10)
InChIKeyPDAXPKBGOJUNBU-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.57
Rot. Bonds2

About 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid

2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 173188664) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID173188664
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1C=CC=CC1=S
InChIInChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,6H,5H2,(H,9,10)
InChIKeyPDAXPKBGOJUNBU-UHFFFAOYSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid (CID 173188664) is 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid is O=C(O)CC1C=CC=CC1=S.
What is the InChIKey of 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is PDAXPKBGOJUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,6H,5H2,(H,9,10).
What are the key properties of 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid?
2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 168.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylidenecyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 173188664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).