S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate

C12H21NO2S — CID 18711670

IUPACS-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate
SMILESCC(C)CC(C=O)NC(=O)SC1CCCC1
InChIInChI=1S/C12H21NO2S/c1-9(2)7-10(8-14)13-12(15)16-11-5-3-4-6-11/h8-11H,3-7H2,1-2H3,(H,13,15)
InChIKeyMWJABHWRPBZMMS-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.99
Rot. Bonds5

About S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate

S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate (PubChem CID 18711670) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate
PubChem CID18711670
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate
SMILESCC(C)CC(C=O)NC(=O)SC1CCCC1
InChIInChI=1S/C12H21NO2S/c1-9(2)7-10(8-14)13-12(15)16-11-5-3-4-6-11/h8-11H,3-7H2,1-2H3,(H,13,15)
InChIKeyMWJABHWRPBZMMS-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate?
The IUPAC name of S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate (CID 18711670) is S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate.
What is the SMILES notation for S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate?
The canonical SMILES for S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate is CC(C)CC(C=O)NC(=O)SC1CCCC1.
What is the InChIKey of S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate?
The InChIKey is MWJABHWRPBZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(2)7-10(8-14)13-12(15)16-11-5-3-4-6-11/h8-11H,3-7H2,1-2H3,(H,13,15).
What are the key properties of S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate?
S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate has a molecular weight of 243.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate is sourced from PubChem (CID 18711670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).