[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate

C9H15Cl2NO4S — CID 94854113

IUPAC[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)OC[C@H](Cl)CCl)CCS(=O)(=O)C1
InChIInChI=1S/C9H15Cl2NO4S/c1-9(2-3-17(14,15)6-9)12-8(13)16-5-7(11)4-10/h7H,2-6H2,1H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyZAPHEALQIYEHME-APPZFPTMSA-N
MW304.20 g/mol
LogP1.14
Rot. Bonds4

About [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate

[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 94854113) has the molecular formula C9H15Cl2NO4S and a molecular weight of 304.20 g/mol. Its IUPAC name is [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
PubChem CID94854113
Molecular FormulaC9H15Cl2NO4S
Molecular Weight304.20 g/mol
Exact Mass303.01
IUPAC Name[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)OC[C@H](Cl)CCl)CCS(=O)(=O)C1
InChIInChI=1S/C9H15Cl2NO4S/c1-9(2-3-17(14,15)6-9)12-8(13)16-5-7(11)4-10/h7H,2-6H2,1H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyZAPHEALQIYEHME-APPZFPTMSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate (CID 94854113) is [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate is C[C@]1(NC(=O)OC[C@H](Cl)CCl)CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is ZAPHEALQIYEHME-APPZFPTMSA-N. The full InChI is InChI=1S/C9H15Cl2NO4S/c1-9(2-3-17(14,15)6-9)12-8(13)16-5-7(11)4-10/h7H,2-6H2,1H3,(H,12,13)/t7-,9+/m1/s1.
What are the key properties of [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 304.20 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 94854113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).