N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine

C16H25NOS — CID 79228269

IUPACN-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CCSc2ccccc2)CCOCC1
InChIInChI=1S/C16H25NOS/c1-2-17-14-16(8-11-18-12-9-16)10-13-19-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3
InChIKeyDVIAGTJWCQZGQP-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.58
Rot. Bonds7

About N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine

N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine (PubChem CID 79228269) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine
PubChem CID79228269
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CCSc2ccccc2)CCOCC1
InChIInChI=1S/C16H25NOS/c1-2-17-14-16(8-11-18-12-9-16)10-13-19-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3
InChIKeyDVIAGTJWCQZGQP-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine (CID 79228269) is N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine is CCNCC1(CCSc2ccccc2)CCOCC1.
What is the InChIKey of N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine?
The InChIKey is DVIAGTJWCQZGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-2-17-14-16(8-11-18-12-9-16)10-13-19-15-6-4-3-5-7-15/h3-7,17H,2,8-14H2,1H3.
What are the key properties of N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine?
N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-phenylsulfanylethyl)oxan-4-yl]methyl]ethanamine is sourced from PubChem (CID 79228269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).