acetic acid;pyridin-2-ylmethanethiol

C8H11NO2S — CID 20560339

IUPACacetic acid;pyridin-2-ylmethanethiol
SMILESCC(=O)O.SCc1ccccn1
InChIInChI=1S/C6H7NS.C2H4O2/c8-5-6-3-1-2-4-7-6;1-2(3)4/h1-4,8H,5H2;1H3,(H,3,4)
InChIKeyOXTHTEDHWQYYKZ-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.60
Rot. Bonds1

About acetic acid;pyridin-2-ylmethanethiol

acetic acid;pyridin-2-ylmethanethiol (PubChem CID 20560339) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is acetic acid;pyridin-2-ylmethanethiol.

Molecular Properties

Compound Nameacetic acid;pyridin-2-ylmethanethiol
PubChem CID20560339
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Nameacetic acid;pyridin-2-ylmethanethiol
SMILESCC(=O)O.SCc1ccccn1
InChIInChI=1S/C6H7NS.C2H4O2/c8-5-6-3-1-2-4-7-6;1-2(3)4/h1-4,8H,5H2;1H3,(H,3,4)
InChIKeyOXTHTEDHWQYYKZ-UHFFFAOYSA-N
XLogP1.60
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-ethylpyridine
CID 70072313
acetic acid;2-(chloromethyl)pyridine
CID 174751578
acetic acid;2-propylpyridine;hydrobromide
CID 70094168
acetic acid;2-(methylsulfonylmethyl)pyridine
CID 174445775
ethane;2-ethylpyridine;propan-2-one
CID 91062133
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
CID 131857449
CID 131857449
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
ethane;3-methyl-4-pyridin-2-ylbutan-2-one
CID 177154285
3-amino-4-pyridin-2-ylbutan-2-one
CID 58265029
ethane;pyridin-2-ylmethanol
CID 91461493

Frequently Asked Questions

What is the IUPAC name of acetic acid;pyridin-2-ylmethanethiol?
The IUPAC name of acetic acid;pyridin-2-ylmethanethiol (CID 20560339) is acetic acid;pyridin-2-ylmethanethiol.
What is the SMILES notation for acetic acid;pyridin-2-ylmethanethiol?
The canonical SMILES for acetic acid;pyridin-2-ylmethanethiol is CC(=O)O.SCc1ccccn1.
What is the InChIKey of acetic acid;pyridin-2-ylmethanethiol?
The InChIKey is OXTHTEDHWQYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS.C2H4O2/c8-5-6-3-1-2-4-7-6;1-2(3)4/h1-4,8H,5H2;1H3,(H,3,4).
What are the key properties of acetic acid;pyridin-2-ylmethanethiol?
acetic acid;pyridin-2-ylmethanethiol has a molecular weight of 185.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pyridin-2-ylmethanethiol is sourced from PubChem (CID 20560339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).