tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid

C10H21NO2S2 — CID 154499642

IUPACtert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid
SMILESCSCCC(CS)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H21NO2S2/c1-10(2,3)11(9(12)13)8(7-14)5-6-15-4/h8,14H,5-7H2,1-4H3,(H,12,13)
InChIKeyCNKBOYBAFQTJQB-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid

tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid (PubChem CID 154499642) has the molecular formula C10H21NO2S2 and a molecular weight of 251.42 g/mol. Its IUPAC name is tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid
PubChem CID154499642
Molecular FormulaC10H21NO2S2
Molecular Weight251.42 g/mol
Exact Mass251.10
IUPAC Nametert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid
SMILESCSCCC(CS)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H21NO2S2/c1-10(2,3)11(9(12)13)8(7-14)5-6-15-4/h8,14H,5-7H2,1-4H3,(H,12,13)
InChIKeyCNKBOYBAFQTJQB-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid?
The IUPAC name of tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid (CID 154499642) is tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid?
The canonical SMILES for tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid is CSCCC(CS)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid?
The InChIKey is CNKBOYBAFQTJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S2/c1-10(2,3)11(9(12)13)8(7-14)5-6-15-4/h8,14H,5-7H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid?
tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid has a molecular weight of 251.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(4-methylsulfanyl-1-sulfanylbutan-2-yl)carbamic acid is sourced from PubChem (CID 154499642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).