(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol

C8H13NS2 — CID 82431232

IUPAC(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol
SMILESCCCc1nc(C)sc1CS
InChIInChI=1S/C8H13NS2/c1-3-4-7-8(5-10)11-6(2)9-7/h10H,3-5H2,1-2H3
InChIKeyILWNZTLCRAMJCW-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.83
Rot. Bonds3

About (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol

(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol (PubChem CID 82431232) has the molecular formula C8H13NS2 and a molecular weight of 187.33 g/mol. Its IUPAC name is (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol.

Molecular Properties

Compound Name(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol
PubChem CID82431232
Molecular FormulaC8H13NS2
Molecular Weight187.33 g/mol
Exact Mass187.05
IUPAC Name(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol
SMILESCCCc1nc(C)sc1CS
InChIInChI=1S/C8H13NS2/c1-3-4-7-8(5-10)11-6(2)9-7/h10H,3-5H2,1-2H3
InChIKeyILWNZTLCRAMJCW-UHFFFAOYSA-N
XLogP2.83
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.83
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-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol?
The IUPAC name of (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol (CID 82431232) is (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol.
What is the SMILES notation for (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol?
The canonical SMILES for (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol is CCCc1nc(C)sc1CS.
What is the InChIKey of (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol?
The InChIKey is ILWNZTLCRAMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS2/c1-3-4-7-8(5-10)11-6(2)9-7/h10H,3-5H2,1-2H3.
What are the key properties of (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol?
(2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol has a molecular weight of 187.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-propyl-1,3-thiazol-5-yl)methanethiol is sourced from PubChem (CID 82431232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).