1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol

C11H12F3NO4S — CID 171875056

IUPAC1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCS)ccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-20/h1-2,5,9-10,16-17,20H,3-4H2
InChIKeyDCUQXKJOQAMLFB-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.33
Rot. Bonds5

About 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol

1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171875056) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171875056
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CCS)ccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-20/h1-2,5,9-10,16-17,20H,3-4H2
InChIKeyDCUQXKJOQAMLFB-UHFFFAOYSA-N
XLogP2.33
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.33
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-nitro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818801
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171875056) is 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1cc(C(O)C(O)CCS)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is DCUQXKJOQAMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-20/h1-2,5,9-10,16-17,20H,3-4H2.
What are the key properties of 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 311.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).