4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine

C15H29NOS — CID 64625572

IUPAC4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(SC2CCOCC2)C1
InChIInChI=1S/C15H29NOS/c1-15(2,3)11-4-5-13(16)14(10-11)18-12-6-8-17-9-7-12/h11-14H,4-10,16H2,1-3H3
InChIKeyPRCAULUWBJZUDM-UHFFFAOYSA-N
MW271.47 g/mol
LogP3.44
Rot. Bonds2

About 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine

4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine (PubChem CID 64625572) has the molecular formula C15H29NOS and a molecular weight of 271.47 g/mol. Its IUPAC name is 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine
PubChem CID64625572
Molecular FormulaC15H29NOS
Molecular Weight271.47 g/mol
Exact Mass271.20
IUPAC Name4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(SC2CCOCC2)C1
InChIInChI=1S/C15H29NOS/c1-15(2,3)11-4-5-13(16)14(10-11)18-12-6-8-17-9-7-12/h11-14H,4-10,16H2,1-3H3
InChIKeyPRCAULUWBJZUDM-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine (CID 64625572) is 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine is CC(C)(C)C1CCC(N)C(SC2CCOCC2)C1.
What is the InChIKey of 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine?
The InChIKey is PRCAULUWBJZUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NOS/c1-15(2,3)11-4-5-13(16)14(10-11)18-12-6-8-17-9-7-12/h11-14H,4-10,16H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine?
4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine has a molecular weight of 271.47 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine is sourced from PubChem (CID 64625572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).