3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol

C11H17N3O3S — CID 107353498

IUPAC3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc([N+](=O)[O-])c1NN
InChIInChI=1S/C11H17N3O3S/c1-8(5-6-15)18-7-9-3-2-4-10(14(16)17)11(9)13-12/h2-4,8,13,15H,5-7,12H2,1H3
InChIKeyYUSMHDMPTDDOCW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.88
Rot. Bonds7

About 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol

3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol (PubChem CID 107353498) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol
PubChem CID107353498
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cccc([N+](=O)[O-])c1NN
InChIInChI=1S/C11H17N3O3S/c1-8(5-6-15)18-7-9-3-2-4-10(14(16)17)11(9)13-12/h2-4,8,13,15H,5-7,12H2,1H3
InChIKeyYUSMHDMPTDDOCW-UHFFFAOYSA-N
XLogP1.88
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006
[2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353432
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455
2-[2,2-difluoroethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]ethanol
CID 107486352
[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353512
2-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 107352912
N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107352890
[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353493

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol (CID 107353498) is 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1cccc([N+](=O)[O-])c1NN.
What is the InChIKey of 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is YUSMHDMPTDDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-8(5-6-15)18-7-9-3-2-4-10(14(16)17)11(9)13-12/h2-4,8,13,15H,5-7,12H2,1H3.
What are the key properties of 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol?
3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 271.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydrazinyl-3-nitrophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 107353498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).