4-(4-iminopentan-2-yl)benzenethiol

C11H15NS — CID 175243718

IUPAC4-(4-iminopentan-2-yl)benzenethiol
SMILES[H]/N=C(\C)CC(C)c1ccc(S)cc1
InChIInChI=1S/C11H15NS/c1-8(7-9(2)12)10-3-5-11(13)6-4-10/h3-6,8,12-13H,7H2,1-2H3/b12-9+
InChIKeySQZUJQNCGZOXEZ-FMIVXFBMSA-N
MW193.32 g/mol
LogP3.51
Rot. Bonds3

About 4-(4-iminopentan-2-yl)benzenethiol

4-(4-iminopentan-2-yl)benzenethiol (PubChem CID 175243718) has the molecular formula C11H15NS and a molecular weight of 193.32 g/mol. Its IUPAC name is 4-(4-iminopentan-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(4-iminopentan-2-yl)benzenethiol
PubChem CID175243718
Molecular FormulaC11H15NS
Molecular Weight193.32 g/mol
Exact Mass193.09
IUPAC Name4-(4-iminopentan-2-yl)benzenethiol
SMILES[H]/N=C(\C)CC(C)c1ccc(S)cc1
InChIInChI=1S/C11H15NS/c1-8(7-9(2)12)10-3-5-11(13)6-4-10/h3-6,8,12-13H,7H2,1-2H3/b12-9+
InChIKeySQZUJQNCGZOXEZ-FMIVXFBMSA-N
XLogP3.51
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iminopentan-2-yl)benzenethiol?
The IUPAC name of 4-(4-iminopentan-2-yl)benzenethiol (CID 175243718) is 4-(4-iminopentan-2-yl)benzenethiol.
What is the SMILES notation for 4-(4-iminopentan-2-yl)benzenethiol?
The canonical SMILES for 4-(4-iminopentan-2-yl)benzenethiol is [H]/N=C(\C)CC(C)c1ccc(S)cc1.
What is the InChIKey of 4-(4-iminopentan-2-yl)benzenethiol?
The InChIKey is SQZUJQNCGZOXEZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15NS/c1-8(7-9(2)12)10-3-5-11(13)6-4-10/h3-6,8,12-13H,7H2,1-2H3/b12-9+.
What are the key properties of 4-(4-iminopentan-2-yl)benzenethiol?
4-(4-iminopentan-2-yl)benzenethiol has a molecular weight of 193.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iminopentan-2-yl)benzenethiol is sourced from PubChem (CID 175243718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).