2-[1-(thian-2-ylmethylamino)ethyl]phenol

C14H21NOS — CID 80596152

IUPAC2-[1-(thian-2-ylmethylamino)ethyl]phenol
SMILESCC(NCC1CCCCS1)c1ccccc1O
InChIInChI=1S/C14H21NOS/c1-11(13-7-2-3-8-14(13)16)15-10-12-6-4-5-9-17-12/h2-3,7-8,11-12,15-16H,4-6,9-10H2,1H3
InChIKeyLCQSEHWJUDWFKQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-(thian-2-ylmethylamino)ethyl]phenol

2-[1-(thian-2-ylmethylamino)ethyl]phenol (PubChem CID 80596152) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-[1-(thian-2-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name2-[1-(thian-2-ylmethylamino)ethyl]phenol
PubChem CID80596152
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-[1-(thian-2-ylmethylamino)ethyl]phenol
SMILESCC(NCC1CCCCS1)c1ccccc1O
InChIInChI=1S/C14H21NOS/c1-11(13-7-2-3-8-14(13)16)15-10-12-6-4-5-9-17-12/h2-3,7-8,11-12,15-16H,4-6,9-10H2,1H3
InChIKeyLCQSEHWJUDWFKQ-UHFFFAOYSA-N
XLogP3.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.33
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

5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80601318
N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 80601126
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
2-[1-(2-cyclohexylethylamino)ethyl]phenol
CID 54931684
3-(thian-2-ylmethylamino)butan-2-ol
CID 80600593
1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
CID 80600445
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
4-[1-(thian-2-ylmethylamino)propyl]phenol
CID 80601142
1-(2,5-dimethylthiophen-3-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583978
1-(2-fluorophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 112634293
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The IUPAC name of 2-[1-(thian-2-ylmethylamino)ethyl]phenol (CID 80596152) is 2-[1-(thian-2-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The canonical SMILES for 2-[1-(thian-2-ylmethylamino)ethyl]phenol is CC(NCC1CCCCS1)c1ccccc1O.
What is the InChIKey of 2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The InChIKey is LCQSEHWJUDWFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(13-7-2-3-8-14(13)16)15-10-12-6-4-5-9-17-12/h2-3,7-8,11-12,15-16H,4-6,9-10H2,1H3.
What are the key properties of 2-[1-(thian-2-ylmethylamino)ethyl]phenol?
2-[1-(thian-2-ylmethylamino)ethyl]phenol has a molecular weight of 251.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thian-2-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 80596152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).