O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate

C16H30ClNO3S2 — CID 102566870

IUPACO-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCCCCCCCCCCCOC(=S)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C16H30ClNO3S2/c1-2-3-4-5-6-7-8-9-10-11-21-16(22)18-15-13-23(19,20)12-14(15)17/h14-15H,2-13H2,1H3,(H,18,22)
InChIKeyOFJXEZIESDYLFQ-UHFFFAOYSA-N
MW384.01 g/mol
LogP3.81
Rot. Bonds11

About O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate

O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 102566870) has the molecular formula C16H30ClNO3S2 and a molecular weight of 384.01 g/mol. Its IUPAC name is O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID102566870
Molecular FormulaC16H30ClNO3S2
Molecular Weight384.01 g/mol
Exact Mass383.14
IUPAC NameO-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCCCCCCCCCCCOC(=S)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C16H30ClNO3S2/c1-2-3-4-5-6-7-8-9-10-11-21-16(22)18-15-13-23(19,20)12-14(15)17/h14-15H,2-13H2,1H3,(H,18,22)
InChIKeyOFJXEZIESDYLFQ-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.01
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate 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

O-decyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828264
O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854103
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827409
O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43828188
O-dodecyl N-butylcarbamothioate
CID 3004093
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
CID 115338844

Frequently Asked Questions

What is the IUPAC name of O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate (CID 102566870) is O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate is CCCCCCCCCCCOC(=S)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is OFJXEZIESDYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO3S2/c1-2-3-4-5-6-7-8-9-10-11-21-16(22)18-15-13-23(19,20)12-14(15)17/h14-15H,2-13H2,1H3,(H,18,22).
What are the key properties of O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 384.01 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 102566870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).