S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine

C13H21NS — CID 167181562

IUPACS-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine
SMILESCCC(c1ccccc1SN)C(C)(C)C
InChIInChI=1S/C13H21NS/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)15-14/h6-9,11H,5,14H2,1-4H3
InChIKeyXKSWCYUIYDSBQT-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.19
Rot. Bonds3

About S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine

S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine (PubChem CID 167181562) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine
PubChem CID167181562
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameS-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine
SMILESCCC(c1ccccc1SN)C(C)(C)C
InChIInChI=1S/C13H21NS/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)15-14/h6-9,11H,5,14H2,1-4H3
InChIKeyXKSWCYUIYDSBQT-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine?
The IUPAC name of S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine (CID 167181562) is S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine is CCC(c1ccccc1SN)C(C)(C)C.
What is the InChIKey of S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine?
The InChIKey is XKSWCYUIYDSBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-11(13(2,3)4)10-8-6-7-9-12(10)15-14/h6-9,11H,5,14H2,1-4H3.
What are the key properties of S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine?
S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine has a molecular weight of 223.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,2-dimethylpentan-3-yl)phenyl]thiohydroxylamine is sourced from PubChem (CID 167181562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).