N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine

C12H16ClNOS — CID 115877248

IUPACN-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine
SMILESCSCc1ccc(Cl)c(NC2CCOC2)c1
InChIInChI=1S/C12H16ClNOS/c1-16-8-9-2-3-11(13)12(6-9)14-10-4-5-15-7-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyZTXMCXSVQGTXJX-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.40
Rot. Bonds4

About N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine

N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine (PubChem CID 115877248) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine
PubChem CID115877248
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine
SMILESCSCc1ccc(Cl)c(NC2CCOC2)c1
InChIInChI=1S/C12H16ClNOS/c1-16-8-9-2-3-11(13)12(6-9)14-10-4-5-15-7-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyZTXMCXSVQGTXJX-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The IUPAC name of N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine (CID 115877248) is N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine.
What is the SMILES notation for N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The canonical SMILES for N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine is CSCc1ccc(Cl)c(NC2CCOC2)c1.
What is the InChIKey of N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The InChIKey is ZTXMCXSVQGTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-16-8-9-2-3-11(13)12(6-9)14-10-4-5-15-7-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine has a molecular weight of 257.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(methylsulfanylmethyl)phenyl]oxolan-3-amine is sourced from PubChem (CID 115877248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).