2-[(thian-3-ylamino)methyl]phenol

C12H17NOS — CID 115676061

IUPAC2-[(thian-3-ylamino)methyl]phenol
SMILESOc1ccccc1CNC1CCCSC1
InChIInChI=1S/C12H17NOS/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-15-9-11/h1-2,4,6,11,13-14H,3,5,7-9H2
InChIKeyKFWKKYAUWGTEOP-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.38
Rot. Bonds3

About 2-[(thian-3-ylamino)methyl]phenol

2-[(thian-3-ylamino)methyl]phenol (PubChem CID 115676061) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(thian-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(thian-3-ylamino)methyl]phenol
PubChem CID115676061
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(thian-3-ylamino)methyl]phenol
SMILESOc1ccccc1CNC1CCCSC1
InChIInChI=1S/C12H17NOS/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-15-9-11/h1-2,4,6,11,13-14H,3,5,7-9H2
InChIKeyKFWKKYAUWGTEOP-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-4-ylamino)methyl]phenol
CID 115603400
N-[[2-(ethoxymethyl)phenyl]methyl]thian-3-amine
CID 62871996
2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
CID 115676111
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
[2-(thian-3-ylamino)phenyl]methanol
CID 62873092
N-[2-(2-methoxyphenyl)ethyl]thian-3-amine
CID 103885574
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
CID 103902341

Frequently Asked Questions

What is the IUPAC name of 2-[(thian-3-ylamino)methyl]phenol?
The IUPAC name of 2-[(thian-3-ylamino)methyl]phenol (CID 115676061) is 2-[(thian-3-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(thian-3-ylamino)methyl]phenol?
The canonical SMILES for 2-[(thian-3-ylamino)methyl]phenol is Oc1ccccc1CNC1CCCSC1.
What is the InChIKey of 2-[(thian-3-ylamino)methyl]phenol?
The InChIKey is KFWKKYAUWGTEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-15-9-11/h1-2,4,6,11,13-14H,3,5,7-9H2.
What are the key properties of 2-[(thian-3-ylamino)methyl]phenol?
2-[(thian-3-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-3-ylamino)methyl]phenol is sourced from PubChem (CID 115676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).