S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine

C4H8ClNS — CID 163721113

IUPACS-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine
SMILESC/C=C(\CCl)SN
InChIInChI=1S/C4H8ClNS/c1-2-4(3-5)7-6/h2H,3,6H2,1H3/b4-2+
InChIKeyKRRJGCBKCAEYII-DUXPYHPUSA-N
MW137.64 g/mol
LogP1.74
Rot. Bonds2

About S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine

S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine (PubChem CID 163721113) has the molecular formula C4H8ClNS and a molecular weight of 137.64 g/mol. Its IUPAC name is S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine
PubChem CID163721113
Molecular FormulaC4H8ClNS
Molecular Weight137.64 g/mol
Exact Mass137.01
IUPAC NameS-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine
SMILESC/C=C(\CCl)SN
InChIInChI=1S/C4H8ClNS/c1-2-4(3-5)7-6/h2H,3,6H2,1H3/b4-2+
InChIKeyKRRJGCBKCAEYII-DUXPYHPUSA-N
XLogP1.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.64
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
3-(chloromethyl)pent-2-ene
CID 123349143
(Z)-2-[(Z)-but-2-en-2-yl]sulfanylbut-2-en-1-amine
CID 177320214
(E)-3-chloro-2-methylprop-1-ene-1-sulfonamide
CID 55301289
1-[(Z)-pent-2-en-3-yl]sulfanylethenamine
CID 171562987
(Z)-2-ethylsulfanyl-N-methylbut-2-en-1-amine
CID 143258861
dichloromethane;N-ethylidenehydroxylamine
CID 174600671
2-(chloromethyl)but-2-enoyl chloride
CID 155659804
(dichloromethane);methanol
CID 173151406
(dichloromethane);methanol
CID 173026294
(dichloromethane);methanol
CID 173499764
(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
CID 144532054

Frequently Asked Questions

What is the IUPAC name of S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine?
The IUPAC name of S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine (CID 163721113) is S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine?
The canonical SMILES for S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine is C/C=C(\CCl)SN.
What is the InChIKey of S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine?
The InChIKey is KRRJGCBKCAEYII-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H8ClNS/c1-2-4(3-5)7-6/h2H,3,6H2,1H3/b4-2+.
What are the key properties of S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine?
S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine has a molecular weight of 137.64 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-1-chlorobut-2-en-2-yl]thiohydroxylamine is sourced from PubChem (CID 163721113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).