S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine

C9H13NS2 — CID 175263837

IUPACS-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine
SMILESC=C(c1ccsc1)C(C)(C)SN
InChIInChI=1S/C9H13NS2/c1-7(9(2,3)12-10)8-4-5-11-6-8/h4-6H,1,10H2,2-3H3
InChIKeyPOCRZECSWZTHOL-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.15
Rot. Bonds3

About S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine

S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine (PubChem CID 175263837) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine
PubChem CID175263837
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC NameS-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine
SMILESC=C(c1ccsc1)C(C)(C)SN
InChIInChI=1S/C9H13NS2/c1-7(9(2,3)12-10)8-4-5-11-6-8/h4-6H,1,10H2,2-3H3
InChIKeyPOCRZECSWZTHOL-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methyl-3-phenylbut-3-en-2-yl)thiohydroxylamine
CID 174893542
2-methyl-2-methylsulfanyl-1-thiophen-3-ylpropan-1-one
CID 130648516
3-but-1-en-2-ylthiophene
CID 91086928
tert-butyl 2-thiophen-3-ylprop-2-enoate
CID 139626969
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene
CID 143157871
[amino(thiophen-3-yl)methylidene]azanium
CID 6932604
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
2-(aminomethyl)-2-methyl-1-thiophen-3-ylbutan-1-one
CID 116610816
2,3-dimethyl-3-thiophen-3-ylbutan-2-amine
CID 18719736
2-(4-aminophenyl)-2-methyl-1-thiophen-3-ylpropan-1-one
CID 116598696

Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine?
The IUPAC name of S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine (CID 175263837) is S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine.
What is the SMILES notation for S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine?
The canonical SMILES for S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine is C=C(c1ccsc1)C(C)(C)SN.
What is the InChIKey of S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine?
The InChIKey is POCRZECSWZTHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-7(9(2,3)12-10)8-4-5-11-6-8/h4-6H,1,10H2,2-3H3.
What are the key properties of S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine?
S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine has a molecular weight of 199.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine is sourced from PubChem (CID 175263837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).