5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol

C14H21NOS — CID 104583138

IUPAC5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol
SMILESCc1ccc(C(C)NC2CCSCC2)c(O)c1
InChIInChI=1S/C14H21NOS/c1-10-3-4-13(14(16)9-10)11(2)15-12-5-7-17-8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3
InChIKeyLQCFVVSQZXCHQL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.25
Rot. Bonds3

About 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol

5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol (PubChem CID 104583138) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol
PubChem CID104583138
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol
SMILESCc1ccc(C(C)NC2CCSCC2)c(O)c1
InChIInChI=1S/C14H21NOS/c1-10-3-4-13(14(16)9-10)11(2)15-12-5-7-17-8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3
InChIKeyLQCFVVSQZXCHQL-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
5-methyl-2-[1-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107295152
2-[1-[(2,3-dimethylcyclopentyl)amino]ethyl]-5-methylphenol
CID 64907793
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454
2-[1-[(2-tert-butylcyclohexyl)amino]ethyl]-5-methylphenol
CID 43673859
2-[1-[(4-ethylcyclohexyl)amino]ethyl]-4-methylphenol
CID 61466696
2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
CID 43615113
2-[hydroxy-[(4-methylcyclohexyl)amino]methyl]-5-methylphenol
CID 137427200
3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
2-[1-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]ethyl]-5-methylphenol
CID 114629009
N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
CID 81376998
5-fluoro-2-[1-[(4-methylcyclohexyl)amino]ethyl]phenol
CID 55145915

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol (CID 104583138) is 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol is Cc1ccc(C(C)NC2CCSCC2)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol?
The InChIKey is LQCFVVSQZXCHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-3-4-13(14(16)9-10)11(2)15-12-5-7-17-8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3.
What are the key properties of 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol?
5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol has a molecular weight of 251.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol is sourced from PubChem (CID 104583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).