[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol

C7H12N2OS — CID 155403637

IUPAC[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
SMILESCOCCn1cc(CS)cn1
InChIInChI=1S/C7H12N2OS/c1-10-3-2-9-5-7(6-11)4-8-9/h4-5,11H,2-3,6H2,1H3
InChIKeyJXNDHPPDVPODEG-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.96
Rot. Bonds4

About [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol

[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol (PubChem CID 155403637) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
PubChem CID155403637
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
SMILESCOCCn1cc(CS)cn1
InChIInChI=1S/C7H12N2OS/c1-10-3-2-9-5-7(6-11)4-8-9/h4-5,11H,2-3,6H2,1H3
InChIKeyJXNDHPPDVPODEG-UHFFFAOYSA-N
XLogP0.96
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-propylpyrazol-4-yl)methanethiol
CID 103573669
4-bromo-1-(2-methoxyethyl)pyrazole
CID 23247855
1-(2-methoxyethyl)pyrazol-4-ol
CID 75466201
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
2-[4-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazol-1-yl]ethanol
CID 172649303
4-cyclopropyl-1-(2-methoxyethyl)pyrazole
CID 170573805
1-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 43728903
N-ethyl-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729152
acetaldehyde;1-(2-methoxyethyl)-4-methylpyrazole
CID 144516291
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methanol
CID 103412880
1-(2-methoxyethyl)-4-(2-methylbutan-2-yl)pyrazole
CID 145022478

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol (CID 155403637) is [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol is COCCn1cc(CS)cn1.
What is the InChIKey of [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol?
The InChIKey is JXNDHPPDVPODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-10-3-2-9-5-7(6-11)4-8-9/h4-5,11H,2-3,6H2,1H3.
What are the key properties of [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol?
[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol has a molecular weight of 172.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 155403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).