[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

C13H15NOS2 — CID 82426004

IUPAC[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCc1ccc(OCc2nc(C)c(CS)s2)cc1
InChIInChI=1S/C13H15NOS2/c1-9-3-5-11(6-4-9)15-7-13-14-10(2)12(8-16)17-13/h3-6,16H,7-8H2,1-2H3
InChIKeyNSWGTMDUBVPNBX-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.77
Rot. Bonds4

About [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (PubChem CID 82426004) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
PubChem CID82426004
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCc1ccc(OCc2nc(C)c(CS)s2)cc1
InChIInChI=1S/C13H15NOS2/c1-9-3-5-11(6-4-9)15-7-13-14-10(2)12(8-16)17-13/h3-6,16H,7-8H2,1-2H3
InChIKeyNSWGTMDUBVPNBX-UHFFFAOYSA-N
XLogP3.77
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (CID 82426004) is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is Cc1ccc(OCc2nc(C)c(CS)s2)cc1.
What is the InChIKey of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The InChIKey is NSWGTMDUBVPNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-9-3-5-11(6-4-9)15-7-13-14-10(2)12(8-16)17-13/h3-6,16H,7-8H2,1-2H3.
What are the key properties of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol has a molecular weight of 265.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82426004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).