2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine

C15H29NO2S — CID 81038779

IUPAC2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCCCC1NCC1CCCS1(=O)=O
InChIInChI=1S/C15H29NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-11-12-7-6-10-19(12,17)18/h12-14,16H,4-11H2,1-3H3
InChIKeyVSQFVYHDXYEOET-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.76
Rot. Bonds3

About 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine

2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine (PubChem CID 81038779) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
PubChem CID81038779
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCCCC1NCC1CCCS1(=O)=O
InChIInChI=1S/C15H29NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-11-12-7-6-10-19(12,17)18/h12-14,16H,4-11H2,1-3H3
InChIKeyVSQFVYHDXYEOET-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine (CID 81038779) is 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine is CC(C)(C)C1CCCCC1NCC1CCCS1(=O)=O.
What is the InChIKey of 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is VSQFVYHDXYEOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-11-12-7-6-10-19(12,17)18/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 81038779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).