2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol

C12H16ClNOS — CID 107295304

IUPAC2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCSC2)cc1Cl
InChIInChI=1S/C12H16ClNOS/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-16-8-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyRGDBSVZWRYLMRC-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.89
Rot. Bonds4

About 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol

2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol (PubChem CID 107295304) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
PubChem CID107295304
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CCSC2)cc1Cl
InChIInChI=1S/C12H16ClNOS/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-16-8-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyRGDBSVZWRYLMRC-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

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Related Compounds

N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
3-chloro-2-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295498
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
CID 115978573
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
4-[2-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107131937
N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine
CID 165486662
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol?
The IUPAC name of 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol (CID 107295304) is 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol is Oc1ccc(CNCC2CCSC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol?
The InChIKey is RGDBSVZWRYLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-16-8-10/h1-2,5,10,14-15H,3-4,6-8H2.
What are the key properties of 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol?
2-chloro-4-[(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 2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 107295304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).