S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate

C11H13NO4S — CID 10634753

IUPACS-phenyl 2,2-dimethyl-3-nitrooxypropanethioate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)Sc1ccccc1
InChIInChI=1S/C11H13NO4S/c1-11(2,8-16-12(14)15)10(13)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyCZRSWPXILIHXDC-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.54
Rot. Bonds5

About S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate

S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate (PubChem CID 10634753) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate.

Molecular Properties

Compound NameS-phenyl 2,2-dimethyl-3-nitrooxypropanethioate
PubChem CID10634753
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC NameS-phenyl 2,2-dimethyl-3-nitrooxypropanethioate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)Sc1ccccc1
InChIInChI=1S/C11H13NO4S/c1-11(2,8-16-12(14)15)10(13)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyCZRSWPXILIHXDC-UHFFFAOYSA-N
XLogP2.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate
CID 173416676
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
CID 13085115
methyl 2-nitro-2-phenylsulfanylpropanoate
CID 102232741
S-phenyl 2-nitro-2-phenylethanethioate
CID 175319987
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
benzyl nitrate;toluene
CID 175247849
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl 2-iodoethanethioate
CID 71368123
methyl phenylsulfanylformate
CID 10241190
anilinomethyl nitrate
CID 87550626
methyl 2-ethyl-2-methyl-4-phenylsulfanylhex-3-enoate
CID 71411000
[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] nitrate;but-2-enedioic acid
CID 173374085

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate?
The IUPAC name of S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate (CID 10634753) is S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate.
What is the SMILES notation for S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate?
The canonical SMILES for S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate is CC(C)(CO[N+](=O)[O-])C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate?
The InChIKey is CZRSWPXILIHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-11(2,8-16-12(14)15)10(13)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate?
S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate has a molecular weight of 255.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate is sourced from PubChem (CID 10634753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).