(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

C12H14BrNO2S3 — CID 2853781

IUPAC(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)SCc2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO2S3/c13-11-4-2-1-3-9(11)7-18-12(17)14-10-5-6-19(15,16)8-10/h1-4,10H,5-8H2,(H,14,17)
InChIKeyUTLJHPMPJMKBNK-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.74
Rot. Bonds3

About (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 2853781) has the molecular formula C12H14BrNO2S3 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID2853781
Molecular FormulaC12H14BrNO2S3
Molecular Weight380.35 g/mol
Exact Mass378.94
IUPAC Name(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)SCc2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO2S3/c13-11-4-2-1-3-9(11)7-18-12(17)14-10-5-6-19(15,16)8-10/h1-4,10H,5-8H2,(H,14,17)
InChIKeyUTLJHPMPJMKBNK-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 2853781) is (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is O=S1(=O)CCC(NC(=S)SCc2ccccc2Br)C1.
What is the InChIKey of (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is UTLJHPMPJMKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S3/c13-11-4-2-1-3-9(11)7-18-12(17)14-10-5-6-19(15,16)8-10/h1-4,10H,5-8H2,(H,14,17).
What are the key properties of (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
(2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 380.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 2853781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).