(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane

C9H12BrPS3 — CID 88597187

IUPAC(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCP(=S)(S)SCc1ccccc1Br
InChIInChI=1S/C9H12BrPS3/c1-2-11(12,13)14-7-8-5-3-4-6-9(8)10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyMYMVOUCZLUEQDI-UHFFFAOYSA-N
MW327.27 g/mol
LogP4.94
Rot. Bonds4

About (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane

(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88597187) has the molecular formula C9H12BrPS3 and a molecular weight of 327.27 g/mol. Its IUPAC name is (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88597187
Molecular FormulaC9H12BrPS3
Molecular Weight327.27 g/mol
Exact Mass325.90
IUPAC Name(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCP(=S)(S)SCc1ccccc1Br
InChIInChI=1S/C9H12BrPS3/c1-2-11(12,13)14-7-8-5-3-4-6-9(8)10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyMYMVOUCZLUEQDI-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 4108138
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(2-bromophenyl)methyl-ethyl-dimethylazanium chloride
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N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
CID 95152378
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane (CID 88597187) is (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane is CCP(=S)(S)SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is MYMVOUCZLUEQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrPS3/c1-2-11(12,13)14-7-8-5-3-4-6-9(8)10/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane?
(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 327.27 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88597187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).