N-octan-4-yl-1,1-dioxothian-4-amine

C13H27NO2S — CID 106023054

IUPACN-octan-4-yl-1,1-dioxothian-4-amine
SMILESCCCCC(CCC)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H27NO2S/c1-3-5-7-12(6-4-2)14-13-8-10-17(15,16)11-9-13/h12-14H,3-11H2,1-2H3
InChIKeyPFVXFWNOMNXXNM-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.51
Rot. Bonds7

About N-octan-4-yl-1,1-dioxothian-4-amine

N-octan-4-yl-1,1-dioxothian-4-amine (PubChem CID 106023054) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-octan-4-yl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-octan-4-yl-1,1-dioxothian-4-amine
PubChem CID106023054
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-octan-4-yl-1,1-dioxothian-4-amine
SMILESCCCCC(CCC)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H27NO2S/c1-3-5-7-12(6-4-2)14-13-8-10-17(15,16)11-9-13/h12-14H,3-11H2,1-2H3
InChIKeyPFVXFWNOMNXXNM-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-heptan-4-yl-1,1-dioxothian-4-amine
CID 43615035
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
1-methyl-N-octan-4-ylpiperidin-4-amine
CID 103776296
N-octan-4-yl-4-propylcyclohexan-1-amine
CID 114138056
1-methyl-N-octan-4-ylazepan-4-amine
CID 113340340
N-decan-4-ylcyclohexanamine
CID 175237913
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
N-heptan-4-yl-1-methylpiperidin-4-amine
CID 43373353
N-octan-4-yl-1-propan-2-ylpyrrolidin-3-amine
CID 103781482
N-hexan-3-ylcyclopropanamine
CID 103920845
N-heptan-4-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 43672319

Frequently Asked Questions

What is the IUPAC name of N-octan-4-yl-1,1-dioxothian-4-amine?
The IUPAC name of N-octan-4-yl-1,1-dioxothian-4-amine (CID 106023054) is N-octan-4-yl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-octan-4-yl-1,1-dioxothian-4-amine?
The canonical SMILES for N-octan-4-yl-1,1-dioxothian-4-amine is CCCCC(CCC)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-octan-4-yl-1,1-dioxothian-4-amine?
The InChIKey is PFVXFWNOMNXXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-3-5-7-12(6-4-2)14-13-8-10-17(15,16)11-9-13/h12-14H,3-11H2,1-2H3.
What are the key properties of N-octan-4-yl-1,1-dioxothian-4-amine?
N-octan-4-yl-1,1-dioxothian-4-amine has a molecular weight of 261.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-4-yl-1,1-dioxothian-4-amine is sourced from PubChem (CID 106023054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).