O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate

C11H20ClNO6S2 — CID 99977553

IUPACO-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCOCCOCCO)C1
InChIInChI=1S/C11H20ClNO6S2/c12-9-7-21(15,16)8-10(9)13-11(20)19-6-5-18-4-3-17-2-1-14/h9-10,14H,1-8H2,(H,13,20)/t9-,10+/m1/s1
InChIKeySLLJUNKVHKSJQD-ZJUUUORDSA-N
MW361.87 g/mol
LogP-0.69
Rot. Bonds9

About O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate

O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate (PubChem CID 99977553) has the molecular formula C11H20ClNO6S2 and a molecular weight of 361.87 g/mol. Its IUPAC name is O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate.

Molecular Properties

Compound NameO-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
PubChem CID99977553
Molecular FormulaC11H20ClNO6S2
Molecular Weight361.87 g/mol
Exact Mass361.04
IUPAC NameO-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCOCCOCCO)C1
InChIInChI=1S/C11H20ClNO6S2/c12-9-7-21(15,16)8-10(9)13-11(20)19-6-5-18-4-3-17-2-1-14/h9-10,14H,1-8H2,(H,13,20)/t9-,10+/m1/s1
InChIKeySLLJUNKVHKSJQD-ZJUUUORDSA-N
XLogP-0.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566870
O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854103
O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828089
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
2-[2-(2-hydroxyethoxy)ethoxy]ethyl N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamate
CID 99977562
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 130631308
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127

Frequently Asked Questions

What is the IUPAC name of O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The IUPAC name of O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate (CID 99977553) is O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate.
What is the SMILES notation for O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The canonical SMILES for O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate is O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCOCCOCCO)C1.
What is the InChIKey of O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The InChIKey is SLLJUNKVHKSJQD-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20ClNO6S2/c12-9-7-21(15,16)8-10(9)13-11(20)19-6-5-18-4-3-17-2-1-14/h9-10,14H,1-8H2,(H,13,20)/t9-,10+/m1/s1.
What are the key properties of O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate has a molecular weight of 361.87 g/mol, XLogP of -0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate is sourced from PubChem (CID 99977553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).