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

C17H31NO2S — CID 75539689

IUPAC2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
SMILESO=S1(=O)CCCC1CNC1CCCCC1C1CCCCC1
InChIInChI=1S/C17H31NO2S/c19-21(20)12-6-9-15(21)13-18-17-11-5-4-10-16(17)14-7-2-1-3-8-14/h14-18H,1-13H2
InChIKeyMFLJIQSYFWOEAF-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.29
Rot. Bonds4

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

2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine (PubChem CID 75539689) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
PubChem CID75539689
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
SMILESO=S1(=O)CCCC1CNC1CCCCC1C1CCCCC1
InChIInChI=1S/C17H31NO2S/c19-21(20)12-6-9-15(21)13-18-17-11-5-4-10-16(17)14-7-2-1-3-8-14/h14-18H,1-13H2
InChIKeyMFLJIQSYFWOEAF-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine (CID 75539689) is 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine is O=S1(=O)CCCC1CNC1CCCCC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is MFLJIQSYFWOEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c19-21(20)12-6-9-15(21)13-18-17-11-5-4-10-16(17)14-7-2-1-3-8-14/h14-18H,1-13H2.
What are the key properties of 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine?
2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 75539689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).