hexoxycarbonyloxy(hexyl)carbamothioic S-acid

C14H27NO4S — CID 151375045

IUPAChexoxycarbonyloxy(hexyl)carbamothioic S-acid
SMILESCCCCCCOC(=O)ON(CCCCCC)C(=O)S
InChIInChI=1S/C14H27NO4S/c1-3-5-7-9-11-15(13(16)20)19-14(17)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,20)
InChIKeyORFZNFUAYSGNGB-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.57
Rot. Bonds10

About hexoxycarbonyloxy(hexyl)carbamothioic S-acid

hexoxycarbonyloxy(hexyl)carbamothioic S-acid (PubChem CID 151375045) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is hexoxycarbonyloxy(hexyl)carbamothioic S-acid.

Molecular Properties

Compound Namehexoxycarbonyloxy(hexyl)carbamothioic S-acid
PubChem CID151375045
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Namehexoxycarbonyloxy(hexyl)carbamothioic S-acid
SMILESCCCCCCOC(=O)ON(CCCCCC)C(=O)S
InChIInChI=1S/C14H27NO4S/c1-3-5-7-9-11-15(13(16)20)19-14(17)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,20)
InChIKeyORFZNFUAYSGNGB-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze hexoxycarbonyloxy(hexyl)carbamothioic S-acid with MolForge

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

Launch Full Analysis

Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
hexoxycarbonyl hexyl carbonate
CID 18974231
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
chloro hexyl carbonate
CID 90046740

Frequently Asked Questions

What is the IUPAC name of hexoxycarbonyloxy(hexyl)carbamothioic S-acid?
The IUPAC name of hexoxycarbonyloxy(hexyl)carbamothioic S-acid (CID 151375045) is hexoxycarbonyloxy(hexyl)carbamothioic S-acid.
What is the SMILES notation for hexoxycarbonyloxy(hexyl)carbamothioic S-acid?
The canonical SMILES for hexoxycarbonyloxy(hexyl)carbamothioic S-acid is CCCCCCOC(=O)ON(CCCCCC)C(=O)S.
What is the InChIKey of hexoxycarbonyloxy(hexyl)carbamothioic S-acid?
The InChIKey is ORFZNFUAYSGNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-3-5-7-9-11-15(13(16)20)19-14(17)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,20).
What are the key properties of hexoxycarbonyloxy(hexyl)carbamothioic S-acid?
hexoxycarbonyloxy(hexyl)carbamothioic S-acid has a molecular weight of 305.44 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxycarbonyloxy(hexyl)carbamothioic S-acid is sourced from PubChem (CID 151375045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).