3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol

C12H16ClNOS — CID 107295498

IUPAC3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1CCSC1
InChIInChI=1S/C12H16ClNOS/c13-11-2-1-3-12(15)10(11)7-14-6-9-4-5-16-8-9/h1-3,9,14-15H,4-8H2
InChIKeyYTVUYIPXLMYEMA-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.89
Rot. Bonds4

About 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol

3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol (PubChem CID 107295498) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
PubChem CID107295498
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1CCSC1
InChIInChI=1S/C12H16ClNOS/c13-11-2-1-3-12(15)10(11)7-14-6-9-4-5-16-8-9/h1-3,9,14-15H,4-8H2
InChIKeyYTVUYIPXLMYEMA-UHFFFAOYSA-N
XLogP2.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.89
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-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
CID 114318227
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
CID 125142903
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231607
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-[(3-chloro-4-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295804
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
CID 90664483
1-(thiolan-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 107166073
2-chloro-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107132202
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
6-methyl-2-[(thiolan-3-ylmethylamino)methyl]pyridin-3-ol
CID 107295445

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol (CID 107295498) is 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol is Oc1cccc(Cl)c1CNCC1CCSC1.
What is the InChIKey of 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol?
The InChIKey is YTVUYIPXLMYEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-11-2-1-3-12(15)10(11)7-14-6-9-4-5-16-8-9/h1-3,9,14-15H,4-8H2.
What are the key properties of 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol?
3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol has a molecular weight of 257.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 107295498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).