1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol

C15H26N2O2S — CID 143488995

IUPAC1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol
SMILESCC(C)(C)c1ccc(SO)cc1.OCC1CNCCN1
InChIInChI=1S/C10H14OS.C5H12N2O/c1-10(2,3)8-4-6-9(12-11)7-5-8;8-4-5-3-6-1-2-7-5/h4-7,11H,1-3H3;5-8H,1-4H2
InChIKeyKBEWRWJEYTZAJW-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.09
Rot. Bonds2

About 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol

1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol (PubChem CID 143488995) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol.

Molecular Properties

Compound Name1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol
PubChem CID143488995
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol
SMILESCC(C)(C)c1ccc(SO)cc1.OCC1CNCCN1
InChIInChI=1S/C10H14OS.C5H12N2O/c1-10(2,3)8-4-6-9(12-11)7-5-8;8-4-5-3-6-1-2-7-5/h4-7,11H,1-3H3;5-8H,1-4H2
InChIKeyKBEWRWJEYTZAJW-UHFFFAOYSA-N
XLogP2.09
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol?
The IUPAC name of 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol (CID 143488995) is 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol.
What is the SMILES notation for 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol?
The canonical SMILES for 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol is CC(C)(C)c1ccc(SO)cc1.OCC1CNCCN1.
What is the InChIKey of 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol?
The InChIKey is KBEWRWJEYTZAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS.C5H12N2O/c1-10(2,3)8-4-6-9(12-11)7-5-8;8-4-5-3-6-1-2-7-5/h4-7,11H,1-3H3;5-8H,1-4H2.
What are the key properties of 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol?
1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol has a molecular weight of 298.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hydroxysulfanylbenzene;piperazin-2-ylmethanol is sourced from PubChem (CID 143488995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).