3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole

C18H26N2OS2 — CID 145031624

IUPAC3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole
SMILESCc1nn(CCOS)c(C)c1-c1sc2c(c1C)CC(C)(C)CC2
InChIInChI=1S/C18H26N2OS2/c1-11-14-10-18(4,5)7-6-15(14)23-17(11)16-12(2)19-20(13(16)3)8-9-21-22/h22H,6-10H2,1-5H3
InChIKeyGPVBXCNYAYEFHT-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.91
Rot. Bonds4

About 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole

3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole (PubChem CID 145031624) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole
PubChem CID145031624
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole
SMILESCc1nn(CCOS)c(C)c1-c1sc2c(c1C)CC(C)(C)CC2
InChIInChI=1S/C18H26N2OS2/c1-11-14-10-18(4,5)7-6-15(14)23-17(11)16-12(2)19-20(13(16)3)8-9-21-22/h22H,6-10H2,1-5H3
InChIKeyGPVBXCNYAYEFHT-UHFFFAOYSA-N
XLogP4.91
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole (CID 145031624) is 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole is Cc1nn(CCOS)c(C)c1-c1sc2c(c1C)CC(C)(C)CC2.
What is the InChIKey of 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole?
The InChIKey is GPVBXCNYAYEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2/c1-11-14-10-18(4,5)7-6-15(14)23-17(11)16-12(2)19-20(13(16)3)8-9-21-22/h22H,6-10H2,1-5H3.
What are the key properties of 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole?
3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole has a molecular weight of 350.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole is sourced from PubChem (CID 145031624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).