[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol

C15H26N2OS — CID 116805811

IUPAC[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol
SMILESCCCn1cc(OCC2(CS)CCCCCC2)cn1
InChIInChI=1S/C15H26N2OS/c1-2-9-17-11-14(10-16-17)18-12-15(13-19)7-5-3-4-6-8-15/h10-11,19H,2-9,12-13H2,1H3
InChIKeyWPYCZBIFBVRVKF-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.94
Rot. Bonds6

About [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol

[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol (PubChem CID 116805811) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol.

Molecular Properties

Compound Name[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol
PubChem CID116805811
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol
SMILESCCCn1cc(OCC2(CS)CCCCCC2)cn1
InChIInChI=1S/C15H26N2OS/c1-2-9-17-11-14(10-16-17)18-12-15(13-19)7-5-3-4-6-8-15/h10-11,19H,2-9,12-13H2,1H3
InChIKeyWPYCZBIFBVRVKF-UHFFFAOYSA-N
XLogP3.94
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.94
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

4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole
CID 116800892
4-propoxy-1-propylpyrazole
CID 116805185
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
N-[3-(1-propylpyrazol-4-yl)oxypropyl]cyclohexanamine
CID 116803809
[1-[(1-methylpyrazol-4-yl)oxymethyl]cyclopentyl]methanesulfonamide
CID 116793915
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
N-[2-[1-(1-propylpyrazol-4-yl)oxycyclobutyl]ethyl]propan-1-amine
CID 103274478
2-methyl-N-propan-2-yl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 103075179
2,2-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 116803544
4-[(Z)-2,3-dichloroprop-2-enoxy]-1-propylpyrazole
CID 116804883
N-(cyclopropylmethyl)-2-(1-propylpyrazol-4-yl)oxyethanamine
CID 116803867

Frequently Asked Questions

What is the IUPAC name of [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol?
The IUPAC name of [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol (CID 116805811) is [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol.
What is the SMILES notation for [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol?
The canonical SMILES for [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol is CCCn1cc(OCC2(CS)CCCCCC2)cn1.
What is the InChIKey of [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol?
The InChIKey is WPYCZBIFBVRVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-2-9-17-11-14(10-16-17)18-12-15(13-19)7-5-3-4-6-8-15/h10-11,19H,2-9,12-13H2,1H3.
What are the key properties of [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol?
[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol has a molecular weight of 282.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol is sourced from PubChem (CID 116805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).