[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol

C9H13NO2S3 — CID 82436819

IUPAC[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol
SMILESCS(=O)(=O)Cc1nc(C2CC2)c(CS)s1
InChIInChI=1S/C9H13NO2S3/c1-15(11,12)5-8-10-9(6-2-3-6)7(4-13)14-8/h6,13H,2-5H2,1H3
InChIKeyQEYRHNXRSGSIEV-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.99
Rot. Bonds4

About [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol

[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol (PubChem CID 82436819) has the molecular formula C9H13NO2S3 and a molecular weight of 263.41 g/mol. Its IUPAC name is [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol
PubChem CID82436819
Molecular FormulaC9H13NO2S3
Molecular Weight263.41 g/mol
Exact Mass263.01
IUPAC Name[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol
SMILESCS(=O)(=O)Cc1nc(C2CC2)c(CS)s1
InChIInChI=1S/C9H13NO2S3/c1-15(11,12)5-8-10-9(6-2-3-6)7(4-13)14-8/h6,13H,2-5H2,1H3
InChIKeyQEYRHNXRSGSIEV-UHFFFAOYSA-N
XLogP1.99
TPSA47.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol (CID 82436819) is [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol is CS(=O)(=O)Cc1nc(C2CC2)c(CS)s1.
What is the InChIKey of [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol?
The InChIKey is QEYRHNXRSGSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S3/c1-15(11,12)5-8-10-9(6-2-3-6)7(4-13)14-8/h6,13H,2-5H2,1H3.
What are the key properties of [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol?
[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol has a molecular weight of 263.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82436819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).