1,1-dioxo-3-propylthian-4-amine

C8H17NO2S — CID 83484055

IUPAC1,1-dioxo-3-propylthian-4-amine
SMILESCCCC1CS(=O)(=O)CCC1N
InChIInChI=1S/C8H17NO2S/c1-2-3-7-6-12(10,11)5-4-8(7)9/h7-8H,2-6,9H2,1H3
InChIKeyOEBLSQQNERGWHO-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.55
Rot. Bonds2

About 1,1-dioxo-3-propylthian-4-amine

1,1-dioxo-3-propylthian-4-amine (PubChem CID 83484055) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1,1-dioxo-3-propylthian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-3-propylthian-4-amine
PubChem CID83484055
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1,1-dioxo-3-propylthian-4-amine
SMILESCCCC1CS(=O)(=O)CCC1N
InChIInChI=1S/C8H17NO2S/c1-2-3-7-6-12(10,11)5-4-8(7)9/h7-8H,2-6,9H2,1H3
InChIKeyOEBLSQQNERGWHO-UHFFFAOYSA-N
XLogP0.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoroethyl)-1,1-dioxothian-4-amine
CID 115020249
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
3,4-diethylthiane 1,1-dioxide
CID 89014095
(3S,4S)-3-iodo-1,1-dioxothian-4-amine
CID 89493495
3-(1,1-dioxo-4-propylthiolan-3-yl)-N-methylpropan-1-imine
CID 170221923
(4-ethyl-1,1-dioxothian-3-yl)methanamine
CID 84772118
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
N-[(2-aminocyclohexyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55093827
2-propyl-1,4-oxathiane 4,4-dioxide
CID 21102848
(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-propylthian-4-amine?
The IUPAC name of 1,1-dioxo-3-propylthian-4-amine (CID 83484055) is 1,1-dioxo-3-propylthian-4-amine.
What is the SMILES notation for 1,1-dioxo-3-propylthian-4-amine?
The canonical SMILES for 1,1-dioxo-3-propylthian-4-amine is CCCC1CS(=O)(=O)CCC1N.
What is the InChIKey of 1,1-dioxo-3-propylthian-4-amine?
The InChIKey is OEBLSQQNERGWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-7-6-12(10,11)5-4-8(7)9/h7-8H,2-6,9H2,1H3.
What are the key properties of 1,1-dioxo-3-propylthian-4-amine?
1,1-dioxo-3-propylthian-4-amine has a molecular weight of 191.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-propylthian-4-amine is sourced from PubChem (CID 83484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).