1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine

C11H21NO3S — CID 63922435

IUPAC1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCCC2CCCO2)C1
InChIInChI=1S/C11H21NO3S/c13-16(14)8-2-3-10(9-16)12-6-5-11-4-1-7-15-11/h10-12H,1-9H2
InChIKeyAORDVXDXMUEBAU-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds4

About 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine

1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine (PubChem CID 63922435) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
PubChem CID63922435
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCCC2CCCO2)C1
InChIInChI=1S/C11H21NO3S/c13-16(14)8-2-3-10(9-16)12-6-5-11-4-1-7-15-11/h10-12H,1-9H2
InChIKeyAORDVXDXMUEBAU-UHFFFAOYSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
1,1-dioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]thiolan-3-amine
CID 62571099
N-[2-(oxan-2-yl)ethyl]cyclopropanamine
CID 62548830
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
2-[(1,1-dioxothian-3-yl)amino]ethanesulfonamide
CID 63911062
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
CID 114472310
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
1-methylsulfonyl-N-[2-(oxolan-2-yl)ethyl]piperidin-4-amine
CID 65163671
5-[2-(oxolan-2-yl)ethylamino]piperidin-2-one
CID 65163425
N-[2-(oxolan-2-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine
CID 79895066
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine (CID 63922435) is 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine is O=S1(=O)CCCC(NCCC2CCCO2)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine?
The InChIKey is AORDVXDXMUEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-16(14)8-2-3-10(9-16)12-6-5-11-4-1-7-15-11/h10-12H,1-9H2.
What are the key properties of 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine?
1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine has a molecular weight of 247.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine is sourced from PubChem (CID 63922435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).