1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine

C14H29NO2S — CID 115806090

IUPAC1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
SMILESCCCCC(CC)CC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C14H29NO2S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12-14H,3-11,15H2,1-2H3
InChIKeyRZVYNHSOUAZZCF-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.89
Rot. Bonds7

About 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine

1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine (PubChem CID 115806090) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
PubChem CID115806090
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
SMILESCCCCC(CC)CC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C14H29NO2S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12-14H,3-11,15H2,1-2H3
InChIKeyRZVYNHSOUAZZCF-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
CID 114963771
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-cyclopentyl-4-ethyloctan-2-amine
CID 115806470
3-ethyl-1-(thiolan-2-yl)heptan-1-amine
CID 80622703
3-ethyl-1-(3-methylcyclohexyl)heptan-1-amine
CID 63414730
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-amine
CID 114097337
3-ethyl-1-(4-propylcyclohexyl)heptan-1-amine
CID 65423369
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440
1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
CID 115823354

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine (CID 115806090) is 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine is CCCCC(CC)CC(N)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine?
The InChIKey is RZVYNHSOUAZZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12-14H,3-11,15H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine?
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine is sourced from PubChem (CID 115806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).