4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol

C14H21NOS — CID 79958569

IUPAC4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C14H21NOS/c1-10-6-12(16)4-5-13(10)15-11-7-14(2,3)9-17-8-11/h4-6,11,15-16H,7-9H2,1-3H3
InChIKeyPLDZTKTUBPOTNV-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.64
Rot. Bonds2

About 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol

4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol (PubChem CID 79958569) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol.

Molecular Properties

Compound Name4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
PubChem CID79958569
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C14H21NOS/c1-10-6-12(16)4-5-13(10)15-11-7-14(2,3)9-17-8-11/h4-6,11,15-16H,7-9H2,1-3H3
InChIKeyPLDZTKTUBPOTNV-UHFFFAOYSA-N
XLogP3.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol?
The IUPAC name of 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol (CID 79958569) is 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol.
What is the SMILES notation for 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol?
The canonical SMILES for 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol is Cc1cc(O)ccc1NC1CSCC(C)(C)C1.
What is the InChIKey of 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol?
The InChIKey is PLDZTKTUBPOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-6-12(16)4-5-13(10)15-11-7-14(2,3)9-17-8-11/h4-6,11,15-16H,7-9H2,1-3H3.
What are the key properties of 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol?
4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol has a molecular weight of 251.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol is sourced from PubChem (CID 79958569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).