2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate

C11H23NO2S — CID 139502154

IUPAC2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate
SMILESCC(C)(C)CC(OC(=O)NS)C(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-10(2,3)7-8(11(4,5)6)14-9(13)12-15/h8,15H,7H2,1-6H3,(H,12,13)
InChIKeyKYDDCNLBOSFBGV-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.41
Rot. Bonds2

About 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate

2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate (PubChem CID 139502154) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate.

Molecular Properties

Compound Name2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate
PubChem CID139502154
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate
SMILESCC(C)(C)CC(OC(=O)NS)C(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-10(2,3)7-8(11(4,5)6)14-9(13)12-15/h8,15H,7H2,1-6H3,(H,12,13)
InChIKeyKYDDCNLBOSFBGV-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate?
The IUPAC name of 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate (CID 139502154) is 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate.
What is the SMILES notation for 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate?
The canonical SMILES for 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate is CC(C)(C)CC(OC(=O)NS)C(C)(C)C.
What is the InChIKey of 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate?
The InChIKey is KYDDCNLBOSFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-10(2,3)7-8(11(4,5)6)14-9(13)12-15/h8,15H,7H2,1-6H3,(H,12,13).
What are the key properties of 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate?
2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate has a molecular weight of 233.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethylhexan-3-yl N-sulfanylcarbamate is sourced from PubChem (CID 139502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).