4-[1-(thian-2-ylmethylamino)propyl]phenol

C15H23NOS — CID 80601142

IUPAC4-[1-(thian-2-ylmethylamino)propyl]phenol
SMILESCCC(NCC1CCCCS1)c1ccc(O)cc1
InChIInChI=1S/C15H23NOS/c1-2-15(12-6-8-13(17)9-7-12)16-11-14-5-3-4-10-18-14/h6-9,14-17H,2-5,10-11H2,1H3
InChIKeyBMSTYXKFHZEQKP-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.72
Rot. Bonds5

About 4-[1-(thian-2-ylmethylamino)propyl]phenol

4-[1-(thian-2-ylmethylamino)propyl]phenol (PubChem CID 80601142) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-[1-(thian-2-ylmethylamino)propyl]phenol.

Molecular Properties

Compound Name4-[1-(thian-2-ylmethylamino)propyl]phenol
PubChem CID80601142
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name4-[1-(thian-2-ylmethylamino)propyl]phenol
SMILESCCC(NCC1CCCCS1)c1ccc(O)cc1
InChIInChI=1S/C15H23NOS/c1-2-15(12-6-8-13(17)9-7-12)16-11-14-5-3-4-10-18-14/h6-9,14-17H,2-5,10-11H2,1H3
InChIKeyBMSTYXKFHZEQKP-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(2-methylcyclohexyl)methylamino]propyl]phenol
CID 55013566
1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 80585210
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
1-phenyl-N-(thiolan-2-ylmethyl)pentan-1-amine
CID 80584230
1-(2-fluorophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 112634293
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
CID 80584364
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058

Frequently Asked Questions

What is the IUPAC name of 4-[1-(thian-2-ylmethylamino)propyl]phenol?
The IUPAC name of 4-[1-(thian-2-ylmethylamino)propyl]phenol (CID 80601142) is 4-[1-(thian-2-ylmethylamino)propyl]phenol.
What is the SMILES notation for 4-[1-(thian-2-ylmethylamino)propyl]phenol?
The canonical SMILES for 4-[1-(thian-2-ylmethylamino)propyl]phenol is CCC(NCC1CCCCS1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(thian-2-ylmethylamino)propyl]phenol?
The InChIKey is BMSTYXKFHZEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-2-15(12-6-8-13(17)9-7-12)16-11-14-5-3-4-10-18-14/h6-9,14-17H,2-5,10-11H2,1H3.
What are the key properties of 4-[1-(thian-2-ylmethylamino)propyl]phenol?
4-[1-(thian-2-ylmethylamino)propyl]phenol has a molecular weight of 265.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(thian-2-ylmethylamino)propyl]phenol is sourced from PubChem (CID 80601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).