acetic acid;4-methylbenzenethiol

C9H12O2S — CID 70542625

IUPACacetic acid;4-methylbenzenethiol
SMILESCC(=O)O.Cc1ccc(S)cc1
InChIInChI=1S/C7H8S.C2H4O2/c1-6-2-4-7(8)5-3-6;1-2(3)4/h2-5,8H,1H3;1H3,(H,3,4)
InChIKeyHXXFDWYILOOMKM-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.37
Rot. Bonds

About acetic acid;4-methylbenzenethiol

acetic acid;4-methylbenzenethiol (PubChem CID 70542625) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is acetic acid;4-methylbenzenethiol.

Molecular Properties

Compound Nameacetic acid;4-methylbenzenethiol
PubChem CID70542625
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nameacetic acid;4-methylbenzenethiol
SMILESCC(=O)O.Cc1ccc(S)cc1
InChIInChI=1S/C7H8S.C2H4O2/c1-6-2-4-7(8)5-3-6;1-2(3)4/h2-5,8H,1H3;1H3,(H,3,4)
InChIKeyHXXFDWYILOOMKM-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.37
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 acetic acid;4-methylbenzenethiol?
The IUPAC name of acetic acid;4-methylbenzenethiol (CID 70542625) is acetic acid;4-methylbenzenethiol.
What is the SMILES notation for acetic acid;4-methylbenzenethiol?
The canonical SMILES for acetic acid;4-methylbenzenethiol is CC(=O)O.Cc1ccc(S)cc1.
What is the InChIKey of acetic acid;4-methylbenzenethiol?
The InChIKey is HXXFDWYILOOMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.C2H4O2/c1-6-2-4-7(8)5-3-6;1-2(3)4/h2-5,8H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-methylbenzenethiol?
acetic acid;4-methylbenzenethiol has a molecular weight of 184.26 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-methylbenzenethiol is sourced from PubChem (CID 70542625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).