2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride

C12H18ClNOS — CID 140539631

IUPAC2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride
SMILESCl.Oc1ccccc1CSCN1CCCC1
InChIInChI=1S/C12H17NOS.ClH/c14-12-6-2-1-5-11(12)9-15-10-13-7-3-4-8-13;/h1-2,5-6,14H,3-4,7-10H2;1H
InChIKeyNIOYWMIPNRJAHI-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.10
Rot. Bonds4

About 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride

2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride (PubChem CID 140539631) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride
PubChem CID140539631
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride
SMILESCl.Oc1ccccc1CSCN1CCCC1
InChIInChI=1S/C12H17NOS.ClH/c14-12-6-2-1-5-11(12)9-15-10-13-7-3-4-8-13;/h1-2,5-6,14H,3-4,7-10H2;1H
InChIKeyNIOYWMIPNRJAHI-UHFFFAOYSA-N
XLogP3.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride?
The IUPAC name of 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride (CID 140539631) is 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride?
The canonical SMILES for 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride is Cl.Oc1ccccc1CSCN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride?
The InChIKey is NIOYWMIPNRJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c14-12-6-2-1-5-11(12)9-15-10-13-7-3-4-8-13;/h1-2,5-6,14H,3-4,7-10H2;1H.
What are the key properties of 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride?
2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethylsulfanylmethyl)phenol;hydrochloride is sourced from PubChem (CID 140539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).