4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

C16H23NOS — CID 102896607

IUPAC4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCSc1ccc(NCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H23NOS/c1-19-15-6-4-13(5-7-15)17-12-14-8-11-16(18-14)9-2-3-10-16/h4-7,14,17H,2-3,8-12H2,1H3
InChIKeyCELUSKVDVDSHCE-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.31
Rot. Bonds4

About 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline

4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (PubChem CID 102896607) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
PubChem CID102896607
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
SMILESCSc1ccc(NCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H23NOS/c1-19-15-6-4-13(5-7-15)17-12-14-8-11-16(18-14)9-2-3-10-16/h4-7,14,17H,2-3,8-12H2,1H3
InChIKeyCELUSKVDVDSHCE-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The IUPAC name of 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline (CID 102896607) is 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is CSc1ccc(NCC2CCC3(CCCC3)O2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
The InChIKey is CELUSKVDVDSHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-19-15-6-4-13(5-7-15)17-12-14-8-11-16(18-14)9-2-3-10-16/h4-7,14,17H,2-3,8-12H2,1H3.
What are the key properties of 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline?
4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline has a molecular weight of 277.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline is sourced from PubChem (CID 102896607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).