(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

C10H17NOS — CID 157272708

IUPAC(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)C1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C10H17NOS/c1-10(2,3)8-6-7-9(11-8)13(4,5)12/h6H,4,7H2,1-3,5H3
InChIKeyUDXMPXHWIFUYLZ-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.06
Rot. Bonds

About (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 157272708) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
PubChem CID157272708
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)C1=NC(C(C)(C)C)=CC1
InChIInChI=1S/C10H17NOS/c1-10(2,3)8-6-7-9(11-8)13(4,5)12/h6H,4,7H2,1-3,5H3
InChIKeyUDXMPXHWIFUYLZ-UHFFFAOYSA-N
XLogP2.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
2,4-Ditert-butyl-1,3-thiazole 1-oxide
CID 164723776
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
5-tert-butyl-2-methylsulfinyl-3H-pyrrole
CID 157084403
5-tert-butyl-2-methylsulfonyl-3H-pyrrole
CID 157084404
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
5-methyl-2-methylsulfinyl-3H-pyrrole
CID 158268178

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (CID 157272708) is (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)C1=NC(C(C)(C)C)=CC1.
What is the InChIKey of (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is UDXMPXHWIFUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-10(2,3)8-6-7-9(11-8)13(4,5)12/h6H,4,7H2,1-3,5H3.
What are the key properties of (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 199.32 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 157272708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).