O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

C12H20ClNO4S2 — CID 43827664

IUPACO-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCOCCC(CCl)OC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClNO4S2/c1-2-5-17-6-3-11(8-13)18-12(19)14-10-4-7-20(15,16)9-10/h4,11H,2-3,5-9H2,1H3,(H,14,19)
InChIKeyIYUASLBYIGRACW-UHFFFAOYSA-N
MW341.88 g/mol
LogP1.61
Rot. Bonds8

About O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (PubChem CID 43827664) has the molecular formula C12H20ClNO4S2 and a molecular weight of 341.88 g/mol. Its IUPAC name is O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
PubChem CID43827664
Molecular FormulaC12H20ClNO4S2
Molecular Weight341.88 g/mol
Exact Mass341.05
IUPAC NameO-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCOCCC(CCl)OC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClNO4S2/c1-2-5-17-6-3-11(8-13)18-12(19)14-10-4-7-20(15,16)9-10/h4,11H,2-3,5-9H2,1H3,(H,14,19)
InChIKeyIYUASLBYIGRACW-UHFFFAOYSA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-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

Frequently Asked Questions

What is the IUPAC name of O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (CID 43827664) is O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is CCCOCCC(CCl)OC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is IYUASLBYIGRACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO4S2/c1-2-5-17-6-3-11(8-13)18-12(19)14-10-4-7-20(15,16)9-10/h4,11H,2-3,5-9H2,1H3,(H,14,19).
What are the key properties of O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 341.88 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 43827664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).