4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol

C11H12BrNO3S — CID 83190380

IUPAC4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
SMILESO=[N+]([O-])c1ccc(CC2CSCC2O)c(Br)c1
InChIInChI=1S/C11H12BrNO3S/c12-10-4-9(13(15)16)2-1-7(10)3-8-5-17-6-11(8)14/h1-2,4,8,11,14H,3,5-6H2
InChIKeyPYYYVVHEQNOGRW-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.62
Rot. Bonds3

About 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol

4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol (PubChem CID 83190380) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
PubChem CID83190380
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
SMILESO=[N+]([O-])c1ccc(CC2CSCC2O)c(Br)c1
InChIInChI=1S/C11H12BrNO3S/c12-10-4-9(13(15)16)2-1-7(10)3-8-5-17-6-11(8)14/h1-2,4,8,11,14H,3,5-6H2
InChIKeyPYYYVVHEQNOGRW-UHFFFAOYSA-N
XLogP2.62
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
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

4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
2-bromo-1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-nitrobenzene
CID 63472821
3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
CID 114451590
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
3-[(2-bromo-4-nitrophenyl)methoxy]azetidine
CID 63106271
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol?
The IUPAC name of 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol (CID 83190380) is 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol.
What is the SMILES notation for 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol?
The canonical SMILES for 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol is O=[N+]([O-])c1ccc(CC2CSCC2O)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol?
The InChIKey is PYYYVVHEQNOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-10-4-9(13(15)16)2-1-7(10)3-8-5-17-6-11(8)14/h1-2,4,8,11,14H,3,5-6H2.
What are the key properties of 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol?
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol has a molecular weight of 318.19 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol is sourced from PubChem (CID 83190380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).