O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate

C8H12Cl3NO3S2 — CID 43828089

IUPACO-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
SMILESO=S1(=O)CC(Cl)C(NC(=S)OC(CCl)CCl)C1
InChIInChI=1S/C8H12Cl3NO3S2/c9-1-5(2-10)15-8(16)12-7-4-17(13,14)3-6(7)11/h5-7H,1-4H2,(H,12,16)
InChIKeyKPERORHPYMECFR-UHFFFAOYSA-N
MW340.68 g/mol
LogP1.13
Rot. Bonds4

About O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate

O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 43828089) has the molecular formula C8H12Cl3NO3S2 and a molecular weight of 340.68 g/mol. Its IUPAC name is O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID43828089
Molecular FormulaC8H12Cl3NO3S2
Molecular Weight340.68 g/mol
Exact Mass338.93
IUPAC NameO-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
SMILESO=S1(=O)CC(Cl)C(NC(=S)OC(CCl)CCl)C1
InChIInChI=1S/C8H12Cl3NO3S2/c9-1-5(2-10)15-8(16)12-7-4-17(13,14)3-6(7)11/h5-7H,1-4H2,(H,12,16)
InChIKeyKPERORHPYMECFR-UHFFFAOYSA-N
XLogP1.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854103
O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
CID 99977553
O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566870
O-decyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828264
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 130631308
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3656595
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339

Frequently Asked Questions

What is the IUPAC name of O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate (CID 43828089) is O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate is O=S1(=O)CC(Cl)C(NC(=S)OC(CCl)CCl)C1.
What is the InChIKey of O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is KPERORHPYMECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO3S2/c9-1-5(2-10)15-8(16)12-7-4-17(13,14)3-6(7)11/h5-7H,1-4H2,(H,12,16).
What are the key properties of O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate?
O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 340.68 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-dichloropropan-2-yl) N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 43828089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).