3-amino-4-(sulfanylmethyl)phenol

C7H9NOS — CID 117221455

IUPAC3-amino-4-(sulfanylmethyl)phenol
SMILESNc1cc(O)ccc1CS
InChIInChI=1S/C7H9NOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4,8H2
InChIKeyVSFBZSXQFNNLRH-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.40
Rot. Bonds1

About 3-amino-4-(sulfanylmethyl)phenol

3-amino-4-(sulfanylmethyl)phenol (PubChem CID 117221455) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 3-amino-4-(sulfanylmethyl)phenol.

Molecular Properties

Compound Name3-amino-4-(sulfanylmethyl)phenol
PubChem CID117221455
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name3-amino-4-(sulfanylmethyl)phenol
SMILESNc1cc(O)ccc1CS
InChIInChI=1S/C7H9NOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4,8H2
InChIKeyVSFBZSXQFNNLRH-UHFFFAOYSA-N
XLogP1.40
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(sulfanylmethyl)phenol?
The IUPAC name of 3-amino-4-(sulfanylmethyl)phenol (CID 117221455) is 3-amino-4-(sulfanylmethyl)phenol.
What is the SMILES notation for 3-amino-4-(sulfanylmethyl)phenol?
The canonical SMILES for 3-amino-4-(sulfanylmethyl)phenol is Nc1cc(O)ccc1CS.
What is the InChIKey of 3-amino-4-(sulfanylmethyl)phenol?
The InChIKey is VSFBZSXQFNNLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c8-7-3-6(9)2-1-5(7)4-10/h1-3,9-10H,4,8H2.
What are the key properties of 3-amino-4-(sulfanylmethyl)phenol?
3-amino-4-(sulfanylmethyl)phenol has a molecular weight of 155.22 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(sulfanylmethyl)phenol is sourced from PubChem (CID 117221455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).