(2-tert-butylpyrimidin-5-yl)methanethiol

C9H14N2S — CID 155186184

IUPAC(2-tert-butylpyrimidin-5-yl)methanethiol
SMILESCC(C)(C)c1ncc(CS)cn1
InChIInChI=1S/C9H14N2S/c1-9(2,3)8-10-4-7(6-12)5-11-8/h4-5,12H,6H2,1-3H3
InChIKeyJCWGEPMLNAZANM-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.20
Rot. Bonds1

About (2-tert-butylpyrimidin-5-yl)methanethiol

(2-tert-butylpyrimidin-5-yl)methanethiol (PubChem CID 155186184) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)methanethiol.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)methanethiol
PubChem CID155186184
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(2-tert-butylpyrimidin-5-yl)methanethiol
SMILESCC(C)(C)c1ncc(CS)cn1
InChIInChI=1S/C9H14N2S/c1-9(2,3)8-10-4-7(6-12)5-11-8/h4-5,12H,6H2,1-3H3
InChIKeyJCWGEPMLNAZANM-UHFFFAOYSA-N
XLogP2.20
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butylpyrimidin-5-yl)methanethiol?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)methanethiol (CID 155186184) is (2-tert-butylpyrimidin-5-yl)methanethiol.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)methanethiol?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)methanethiol is CC(C)(C)c1ncc(CS)cn1.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)methanethiol?
The InChIKey is JCWGEPMLNAZANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-9(2,3)8-10-4-7(6-12)5-11-8/h4-5,12H,6H2,1-3H3.
What are the key properties of (2-tert-butylpyrimidin-5-yl)methanethiol?
(2-tert-butylpyrimidin-5-yl)methanethiol has a molecular weight of 182.29 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)methanethiol is sourced from PubChem (CID 155186184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).