N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline

C14H19NOS — CID 62064419

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCC1CCC=CO1
InChIInChI=1S/C14H19NOS/c1-2-17-14-9-4-3-8-13(14)15-11-12-7-5-6-10-16-12/h3-4,6,8-10,12,15H,2,5,7,11H2,1H3
InChIKeyVQUCXBNFLWBICI-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.90
Rot. Bonds5

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline (PubChem CID 62064419) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
PubChem CID62064419
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCC1CCC=CO1
InChIInChI=1S/C14H19NOS/c1-2-17-14-9-4-3-8-13(14)15-11-12-7-5-6-10-16-12/h3-4,6,8-10,12,15H,2,5,7,11H2,1H3
InChIKeyVQUCXBNFLWBICI-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline (CID 62064419) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline is CCSc1ccccc1NCC1CCC=CO1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline?
The InChIKey is VQUCXBNFLWBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-17-14-9-4-3-8-13(14)15-11-12-7-5-6-10-16-12/h3-4,6,8-10,12,15H,2,5,7,11H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline has a molecular weight of 249.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline is sourced from PubChem (CID 62064419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).