2-(1,1-dioxothian-4-yl)propan-2-amine

C8H17NO2S — CID 82604372

IUPAC2-(1,1-dioxothian-4-yl)propan-2-amine
SMILESCC(C)(N)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO2S/c1-8(2,9)7-3-5-12(10,11)6-4-7/h7H,3-6,9H2,1-2H3
InChIKeyDKEHPLFPBKVLST-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.55
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)propan-2-amine

2-(1,1-dioxothian-4-yl)propan-2-amine (PubChem CID 82604372) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)propan-2-amine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)propan-2-amine
PubChem CID82604372
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-(1,1-dioxothian-4-yl)propan-2-amine
SMILESCC(C)(N)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO2S/c1-8(2,9)7-3-5-12(10,11)6-4-7/h7H,3-6,9H2,1-2H3
InChIKeyDKEHPLFPBKVLST-UHFFFAOYSA-N
XLogP0.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)propan-2-amine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)propan-2-amine (CID 82604372) is 2-(1,1-dioxothian-4-yl)propan-2-amine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)propan-2-amine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)propan-2-amine is CC(C)(N)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)propan-2-amine?
The InChIKey is DKEHPLFPBKVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,9)7-3-5-12(10,11)6-4-7/h7H,3-6,9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)propan-2-amine?
2-(1,1-dioxothian-4-yl)propan-2-amine has a molecular weight of 191.30 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)propan-2-amine is sourced from PubChem (CID 82604372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).