3-(2-nitropropyl)thiane 1,1-dioxide

C8H15NO4S — CID 105477643

IUPAC3-(2-nitropropyl)thiane 1,1-dioxide
SMILESCC(CC1CCCS(=O)(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4S/c1-7(9(10)11)5-8-3-2-4-14(12,13)6-8/h7-8H,2-6H2,1H3
InChIKeyTXZUCJXJUUECDC-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.87
Rot. Bonds3

About 3-(2-nitropropyl)thiane 1,1-dioxide

3-(2-nitropropyl)thiane 1,1-dioxide (PubChem CID 105477643) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-nitropropyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-nitropropyl)thiane 1,1-dioxide
PubChem CID105477643
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-(2-nitropropyl)thiane 1,1-dioxide
SMILESCC(CC1CCCS(=O)(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4S/c1-7(9(10)11)5-8-3-2-4-14(12,13)6-8/h7-8H,2-6H2,1H3
InChIKeyTXZUCJXJUUECDC-UHFFFAOYSA-N
XLogP0.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
CID 110848491
3-(2-nitroethyl)thiolane 1,1-dioxide
CID 105446926
(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine
CID 124880904
1-(1,1-dioxothian-3-yl)ethanamine
CID 66436765
4-(1-nitroethyl)thiane 1,1-dioxide
CID 105460330
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitropropyl)thiane 1,1-dioxide?
The IUPAC name of 3-(2-nitropropyl)thiane 1,1-dioxide (CID 105477643) is 3-(2-nitropropyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(2-nitropropyl)thiane 1,1-dioxide?
The canonical SMILES for 3-(2-nitropropyl)thiane 1,1-dioxide is CC(CC1CCCS(=O)(=O)C1)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitropropyl)thiane 1,1-dioxide?
The InChIKey is TXZUCJXJUUECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(9(10)11)5-8-3-2-4-14(12,13)6-8/h7-8H,2-6H2,1H3.
What are the key properties of 3-(2-nitropropyl)thiane 1,1-dioxide?
3-(2-nitropropyl)thiane 1,1-dioxide has a molecular weight of 221.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitropropyl)thiane 1,1-dioxide is sourced from PubChem (CID 105477643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).