2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid

C8H10O2S — CID 163668412

IUPAC2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESO=C(O)CC1=CC=C(S)CC1
InChIInChI=1S/C8H10O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1,3,11H,2,4-5H2,(H,9,10)
InChIKeyJAKZWXDRSYMKGG-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.00
Rot. Bonds2

About 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid

2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid (PubChem CID 163668412) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid
PubChem CID163668412
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESO=C(O)CC1=CC=C(S)CC1
InChIInChI=1S/C8H10O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1,3,11H,2,4-5H2,(H,9,10)
InChIKeyJAKZWXDRSYMKGG-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid?
The IUPAC name of 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid (CID 163668412) is 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid?
The canonical SMILES for 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid is O=C(O)CC1=CC=C(S)CC1.
What is the InChIKey of 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid?
The InChIKey is JAKZWXDRSYMKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1,3,11H,2,4-5H2,(H,9,10).
What are the key properties of 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid?
2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid has a molecular weight of 170.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylcyclohexa-1,3-dien-1-yl)acetic acid is sourced from PubChem (CID 163668412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).