[3-(2-methylpropyl)-2-pyridinyl]methanethiol

C10H15NS — CID 130227470

IUPAC[3-(2-methylpropyl)-2-pyridinyl]methanethiol
SMILESCC(C)Cc1cccnc1CS
InChIInChI=1S/C10H15NS/c1-8(2)6-9-4-3-5-11-10(9)7-12/h3-5,8,12H,6-7H2,1-2H3
InChIKeyVBZBQEGIJAKPSV-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.71
Rot. Bonds3

About [3-(2-methylpropyl)-2-pyridinyl]methanethiol

[3-(2-methylpropyl)-2-pyridinyl]methanethiol (PubChem CID 130227470) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is [3-(2-methylpropyl)-2-pyridinyl]methanethiol.

Molecular Properties

Compound Name[3-(2-methylpropyl)-2-pyridinyl]methanethiol
PubChem CID130227470
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name[3-(2-methylpropyl)-2-pyridinyl]methanethiol
SMILESCC(C)Cc1cccnc1CS
InChIInChI=1S/C10H15NS/c1-8(2)6-9-4-3-5-11-10(9)7-12/h3-5,8,12H,6-7H2,1-2H3
InChIKeyVBZBQEGIJAKPSV-UHFFFAOYSA-N
XLogP2.71
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 [3-(2-methylpropyl)-2-pyridinyl]methanethiol?
The IUPAC name of [3-(2-methylpropyl)-2-pyridinyl]methanethiol (CID 130227470) is [3-(2-methylpropyl)-2-pyridinyl]methanethiol.
What is the SMILES notation for [3-(2-methylpropyl)-2-pyridinyl]methanethiol?
The canonical SMILES for [3-(2-methylpropyl)-2-pyridinyl]methanethiol is CC(C)Cc1cccnc1CS.
What is the InChIKey of [3-(2-methylpropyl)-2-pyridinyl]methanethiol?
The InChIKey is VBZBQEGIJAKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-8(2)6-9-4-3-5-11-10(9)7-12/h3-5,8,12H,6-7H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-2-pyridinyl]methanethiol?
[3-(2-methylpropyl)-2-pyridinyl]methanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-2-pyridinyl]methanethiol is sourced from PubChem (CID 130227470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).