2-[(thian-4-ylamino)methyl]phenol

C12H17NOS — CID 115603400

IUPAC2-[(thian-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNC1CCSCC1
InChIInChI=1S/C12H17NOS/c14-12-4-2-1-3-10(12)9-13-11-5-7-15-8-6-11/h1-4,11,13-14H,5-9H2
InChIKeyFKHGWJYPTWPBPH-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.38
Rot. Bonds3

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

2-[(thian-4-ylamino)methyl]phenol (PubChem CID 115603400) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(thian-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(thian-4-ylamino)methyl]phenol
PubChem CID115603400
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(thian-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNC1CCSCC1
InChIInChI=1S/C12H17NOS/c14-12-4-2-1-3-10(12)9-13-11-5-7-15-8-6-11/h1-4,11,13-14H,5-9H2
InChIKeyFKHGWJYPTWPBPH-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 62048945
N-[[2-(methoxymethyl)phenyl]methyl]thian-4-amine
CID 60743823
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
N-[(2-thiomorpholin-4-ylphenyl)methyl]cyclopropanamine
CID 43281422
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
2-(2-hydroxyphenyl)-N-(thian-4-ylmethyl)acetamide
CID 115626238
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355

Frequently Asked Questions

What is the IUPAC name of 2-[(thian-4-ylamino)methyl]phenol?
The IUPAC name of 2-[(thian-4-ylamino)methyl]phenol (CID 115603400) is 2-[(thian-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(thian-4-ylamino)methyl]phenol?
The canonical SMILES for 2-[(thian-4-ylamino)methyl]phenol is Oc1ccccc1CNC1CCSCC1.
What is the InChIKey of 2-[(thian-4-ylamino)methyl]phenol?
The InChIKey is FKHGWJYPTWPBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-12-4-2-1-3-10(12)9-13-11-5-7-15-8-6-11/h1-4,11,13-14H,5-9H2.
What are the key properties of 2-[(thian-4-ylamino)methyl]phenol?
2-[(thian-4-ylamino)methyl]phenol has a molecular weight of 223.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thian-4-ylamino)methyl]phenol is sourced from PubChem (CID 115603400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).