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

C12H25NO2S — CID 43615035

IUPACN-heptan-4-yl-1,1-dioxothian-4-amine
SMILESCCCC(CCC)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-3-5-11(6-4-2)13-12-7-9-16(14,15)10-8-12/h11-13H,3-10H2,1-2H3
InChIKeyIKVLLOARMQXUDZ-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.12
Rot. Bonds6

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

N-heptan-4-yl-1,1-dioxothian-4-amine (PubChem CID 43615035) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-heptan-4-yl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-heptan-4-yl-1,1-dioxothian-4-amine
PubChem CID43615035
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-heptan-4-yl-1,1-dioxothian-4-amine
SMILESCCCC(CCC)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-3-5-11(6-4-2)13-12-7-9-16(14,15)10-8-12/h11-13H,3-10H2,1-2H3
InChIKeyIKVLLOARMQXUDZ-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-octan-4-yl-1,1-dioxothian-4-amine
CID 106023054
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
N-heptan-4-yl-1-methylpiperidin-4-amine
CID 43373353
N-hexan-3-ylcyclopropanamine
CID 103920845
N-heptan-4-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 43672319
1-ethylsulfonyl-N-heptan-4-ylpiperidin-4-amine
CID 28731265
1-methyl-N-octan-4-ylpiperidin-4-amine
CID 103776296
N-[2-[(1,1-dioxothian-4-yl)amino]propyl]propane-1-sulfonamide
CID 131900362
N-(1,1-dioxothian-4-yl)ethanesulfonamide
CID 64586482
N-heptan-4-yl-1-methylsulfonylpiperidin-4-amine
CID 43628807
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
N-(dicyclopropylmethyl)-1,1-dioxothian-4-amine
CID 43511625

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-1,1-dioxothian-4-amine?
The IUPAC name of N-heptan-4-yl-1,1-dioxothian-4-amine (CID 43615035) is N-heptan-4-yl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-heptan-4-yl-1,1-dioxothian-4-amine?
The canonical SMILES for N-heptan-4-yl-1,1-dioxothian-4-amine is CCCC(CCC)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-heptan-4-yl-1,1-dioxothian-4-amine?
The InChIKey is IKVLLOARMQXUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-5-11(6-4-2)13-12-7-9-16(14,15)10-8-12/h11-13H,3-10H2,1-2H3.
What are the key properties of N-heptan-4-yl-1,1-dioxothian-4-amine?
N-heptan-4-yl-1,1-dioxothian-4-amine has a molecular weight of 247.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-1,1-dioxothian-4-amine is sourced from PubChem (CID 43615035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).