methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate

C8H15NO4S — CID 66135934

IUPACmethyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CSC(C)CCO
InChIInChI=1S/C8H15NO4S/c1-6(3-4-10)14-5-7(11)9-8(12)13-2/h6,10H,3-5H2,1-2H3,(H,9,11,12)
InChIKeyCDTBJSGYSYPSDB-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.37
Rot. Bonds5

About methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate

methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate (PubChem CID 66135934) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate
PubChem CID66135934
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CSC(C)CCO
InChIInChI=1S/C8H15NO4S/c1-6(3-4-10)14-5-7(11)9-8(12)13-2/h6,10H,3-5H2,1-2H3,(H,9,11,12)
InChIKeyCDTBJSGYSYPSDB-UHFFFAOYSA-N
XLogP0.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate?
The IUPAC name of methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate (CID 66135934) is methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate.
What is the SMILES notation for methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate?
The canonical SMILES for methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate is COC(=O)NC(=O)CSC(C)CCO.
What is the InChIKey of methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate?
The InChIKey is CDTBJSGYSYPSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(3-4-10)14-5-7(11)9-8(12)13-2/h6,10H,3-5H2,1-2H3,(H,9,11,12).
What are the key properties of methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate?
methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate has a molecular weight of 221.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]carbamate is sourced from PubChem (CID 66135934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).