O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate

C8H13Cl2NO3S2 — CID 94854128

IUPACO-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)CC[C@H](NC(=S)OC[C@@H](Cl)CCl)C1
InChIInChI=1S/C8H13Cl2NO3S2/c9-3-6(10)4-14-8(15)11-7-1-2-16(12,13)5-7/h6-7H,1-5H2,(H,11,15)/t6-,7-/m0/s1
InChIKeyLYFCOUTYNAFKFH-BQBZGAKWSA-N
MW306.24 g/mol
LogP0.91
Rot. Bonds4

About O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate

O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate (PubChem CID 94854128) has the molecular formula C8H13Cl2NO3S2 and a molecular weight of 306.24 g/mol. Its IUPAC name is O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate.

Molecular Properties

Compound NameO-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
PubChem CID94854128
Molecular FormulaC8H13Cl2NO3S2
Molecular Weight306.24 g/mol
Exact Mass304.97
IUPAC NameO-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)CC[C@H](NC(=S)OC[C@@H](Cl)CCl)C1
InChIInChI=1S/C8H13Cl2NO3S2/c9-3-6(10)4-14-8(15)11-7-1-2-16(12,13)5-7/h6-7H,1-5H2,(H,11,15)/t6-,7-/m0/s1
InChIKeyLYFCOUTYNAFKFH-BQBZGAKWSA-N
XLogP0.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.91
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'}

Analyze O-[(2R)-2,3-dichloropropyl] N-[(3S)-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-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 94854090
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
CID 40549384
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854103
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494

Frequently Asked Questions

What is the IUPAC name of O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate?
The IUPAC name of O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate (CID 94854128) is O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate.
What is the SMILES notation for O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate?
The canonical SMILES for O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate is O=S1(=O)CC[C@H](NC(=S)OC[C@@H](Cl)CCl)C1.
What is the InChIKey of O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate?
The InChIKey is LYFCOUTYNAFKFH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13Cl2NO3S2/c9-3-6(10)4-14-8(15)11-7-1-2-16(12,13)5-7/h6-7H,1-5H2,(H,11,15)/t6-,7-/m0/s1.
What are the key properties of O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate?
O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate has a molecular weight of 306.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate is sourced from PubChem (CID 94854128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).