(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol

C7H11FN2S — CID 89073933

IUPAC(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol
SMILESNN[C@@H](S)C1=CC[C@H](F)C=C1
InChIInChI=1S/C7H11FN2S/c8-6-3-1-5(2-4-6)7(11)10-9/h1-3,6-7,10-11H,4,9H2/t6-,7+/m1/s1
InChIKeyOJEDJUUPMAFATB-RQJHMYQMSA-N
MW174.24 g/mol
LogP0.93
Rot. Bonds2

About (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol

(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol (PubChem CID 89073933) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol.

Molecular Properties

Compound Name(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol
PubChem CID89073933
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol
SMILESNN[C@@H](S)C1=CC[C@H](F)C=C1
InChIInChI=1S/C7H11FN2S/c8-6-3-1-5(2-4-6)7(11)10-9/h1-3,6-7,10-11H,4,9H2/t6-,7+/m1/s1
InChIKeyOJEDJUUPMAFATB-RQJHMYQMSA-N
XLogP0.93
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

(Z,1S)-5-fluoro-1-hydrazinyl-2-methylidenehex-3-ene-1-thiol
CID 89153919
(2-Fluoro-3-methylidenecyclohexa-1,5-dien-1-yl)methylhydrazine
CID 123304342
(6-Fluorocyclohexa-1,5-dien-1-yl)methylhydrazine
CID 144419825
(Z,1S)-1-hydrazinyl-2-methylidenehex-3-ene-1-thiol
CID 89256461

Frequently Asked Questions

What is the IUPAC name of (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol?
The IUPAC name of (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol (CID 89073933) is (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol.
What is the SMILES notation for (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol?
The canonical SMILES for (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol is NN[C@@H](S)C1=CC[C@H](F)C=C1.
What is the InChIKey of (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol?
The InChIKey is OJEDJUUPMAFATB-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H11FN2S/c8-6-3-1-5(2-4-6)7(11)10-9/h1-3,6-7,10-11H,4,9H2/t6-,7+/m1/s1.
What are the key properties of (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol?
(S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol has a molecular weight of 174.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-hydrazinylmethanethiol is sourced from PubChem (CID 89073933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).