3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine

C16H31NO2S — CID 43679748

IUPAC3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine
SMILESCCC(C)(C)C1CCC(NC2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H31NO2S/c1-5-15(2,3)13-6-8-14(9-7-13)17-16(4)10-11-20(18,19)12-16/h13-14,17H,5-12H2,1-4H3
InChIKeyOUOMLPXZRAGMMQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine

3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine (PubChem CID 43679748) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine
PubChem CID43679748
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine
SMILESCCC(C)(C)C1CCC(NC2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H31NO2S/c1-5-15(2,3)13-6-8-14(9-7-13)17-16(4)10-11-20(18,19)12-16/h13-14,17H,5-12H2,1-4H3
InChIKeyOUOMLPXZRAGMMQ-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine (CID 43679748) is 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine is CCC(C)(C)C1CCC(NC2(C)CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine?
The InChIKey is OUOMLPXZRAGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-5-15(2,3)13-6-8-14(9-7-13)17-16(4)10-11-20(18,19)12-16/h13-14,17H,5-12H2,1-4H3.
What are the key properties of 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine?
3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine has a molecular weight of 301.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).