(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid

C14H29NO2S — CID 178049911

IUPAC(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid
SMILESCC(C)C(C)(C)CC(C)(C)CC(CO)NC(=O)S
InChIInChI=1S/C14H29NO2S/c1-10(2)14(5,6)9-13(3,4)7-11(8-16)15-12(17)18/h10-11,16H,7-9H2,1-6H3,(H2,15,17,18)
InChIKeyUEXWYLZOHINCPL-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.48
Rot. Bonds7

About (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid

(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid (PubChem CID 178049911) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid
PubChem CID178049911
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid
SMILESCC(C)C(C)(C)CC(C)(C)CC(CO)NC(=O)S
InChIInChI=1S/C14H29NO2S/c1-10(2)14(5,6)9-13(3,4)7-11(8-16)15-12(17)18/h10-11,16H,7-9H2,1-6H3,(H2,15,17,18)
InChIKeyUEXWYLZOHINCPL-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl N-(1-hydroxy-5-methoxy-4,4-dimethylpentan-2-yl)carbamate
CID 72529602
[2-oxo-2-(2,2,4,4,5-pentamethylhexylamino)ethoxy]methanethioic S-acid
CID 178049712
[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid
CID 87493222
N,2,2,4,4,5-hexamethylhexanamide
CID 89008752
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
ethane;3,3,5,5-tetramethyl-N-(2,2,4,4,5-pentamethylhexyl)hexanamide
CID 178061969
propan-2-ylcarbamothioic S-acid
CID 13025506
1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
CID 111933174
2-(2,2,3-trimethylbutyl)propanedioic acid
CID 174849631
N-(1-hydroxy-4-methylpentan-2-yl)-3,4,4-trimethylpentanamide
CID 63834362
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid?
The IUPAC name of (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid (CID 178049911) is (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid.
What is the SMILES notation for (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid?
The canonical SMILES for (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid is CC(C)C(C)(C)CC(C)(C)CC(CO)NC(=O)S.
What is the InChIKey of (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid?
The InChIKey is UEXWYLZOHINCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-10(2)14(5,6)9-13(3,4)7-11(8-16)15-12(17)18/h10-11,16H,7-9H2,1-6H3,(H2,15,17,18).
What are the key properties of (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid?
(1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid has a molecular weight of 275.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4,4,6,6,7-pentamethyloctan-2-yl)carbamothioic S-acid is sourced from PubChem (CID 178049911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).