2-(pentan-3-ylamino)benzenethiol

C11H17NS — CID 13416430

IUPAC2-(pentan-3-ylamino)benzenethiol
SMILESCCC(CC)Nc1ccccc1S
InChIInChI=1S/C11H17NS/c1-3-9(4-2)12-10-7-5-6-8-11(10)13/h5-9,12-13H,3-4H2,1-2H3
InChIKeyLWJYYBHYLKXIAM-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.58
Rot. Bonds4

About 2-(pentan-3-ylamino)benzenethiol

2-(pentan-3-ylamino)benzenethiol (PubChem CID 13416430) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-(pentan-3-ylamino)benzenethiol.

Molecular Properties

Compound Name2-(pentan-3-ylamino)benzenethiol
PubChem CID13416430
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-(pentan-3-ylamino)benzenethiol
SMILESCCC(CC)Nc1ccccc1S
InChIInChI=1S/C11H17NS/c1-3-9(4-2)12-10-7-5-6-8-11(10)13/h5-9,12-13H,3-4H2,1-2H3
InChIKeyLWJYYBHYLKXIAM-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pentan-3-ylamino)benzenethiol?
The IUPAC name of 2-(pentan-3-ylamino)benzenethiol (CID 13416430) is 2-(pentan-3-ylamino)benzenethiol.
What is the SMILES notation for 2-(pentan-3-ylamino)benzenethiol?
The canonical SMILES for 2-(pentan-3-ylamino)benzenethiol is CCC(CC)Nc1ccccc1S.
What is the InChIKey of 2-(pentan-3-ylamino)benzenethiol?
The InChIKey is LWJYYBHYLKXIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-9(4-2)12-10-7-5-6-8-11(10)13/h5-9,12-13H,3-4H2,1-2H3.
What are the key properties of 2-(pentan-3-ylamino)benzenethiol?
2-(pentan-3-ylamino)benzenethiol has a molecular weight of 195.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-3-ylamino)benzenethiol is sourced from PubChem (CID 13416430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).