(3S)-3-(nitromethyl)thiolane 1,1-dioxide

C5H9NO4S — CID 7298984

IUPAC(3S)-3-(nitromethyl)thiolane 1,1-dioxide
SMILESO=[N+]([O-])C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2/t5-/m0/s1
InChIKeyCWRINNZCUJIOSC-YFKPBYRVSA-N
MW179.20 g/mol
LogP-0.30
Rot. Bonds2

About (3S)-3-(nitromethyl)thiolane 1,1-dioxide

(3S)-3-(nitromethyl)thiolane 1,1-dioxide (PubChem CID 7298984) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (3S)-3-(nitromethyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(nitromethyl)thiolane 1,1-dioxide
PubChem CID7298984
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(3S)-3-(nitromethyl)thiolane 1,1-dioxide
SMILESO=[N+]([O-])C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2/t5-/m0/s1
InChIKeyCWRINNZCUJIOSC-YFKPBYRVSA-N
XLogP-0.30
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.30
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

3-(2-nitroethyl)thiolane 1,1-dioxide
CID 105446926
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
1-methyl-4-(nitromethyl)piperidine
CID 82415768
3-(2-nitropropyl)thiane 1,1-dioxide
CID 105477643
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
CID 84739893
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(nitromethyl)thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-(nitromethyl)thiolane 1,1-dioxide (CID 7298984) is (3S)-3-(nitromethyl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-(nitromethyl)thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-(nitromethyl)thiolane 1,1-dioxide is O=[N+]([O-])C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-(nitromethyl)thiolane 1,1-dioxide?
The InChIKey is CWRINNZCUJIOSC-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (3S)-3-(nitromethyl)thiolane 1,1-dioxide?
(3S)-3-(nitromethyl)thiolane 1,1-dioxide has a molecular weight of 179.20 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(nitromethyl)thiolane 1,1-dioxide is sourced from PubChem (CID 7298984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).