bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne

C9H16BrO3ReS2 — CID 173005376

IUPACbromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne
SMILESBr[Re].C#CCSCCSC.C=O.C=O.C=O
InChIInChI=1S/C6H10S2.3CH2O.BrH.Re/c1-3-4-8-6-5-7-2;3*1-2;;/h1H,4-6H2,2H3;3*1H2;1H;/q;;;;;+1/p-1
InChIKeyNOASCMCODBXGIC-UHFFFAOYSA-M
MW502.47 g/mol
LogP2.00
Rot. Bonds4

About bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne

bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne (PubChem CID 173005376) has the molecular formula C9H16BrO3ReS2 and a molecular weight of 502.47 g/mol. Its IUPAC name is bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne.

Molecular Properties

Compound Namebromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne
PubChem CID173005376
Molecular FormulaC9H16BrO3ReS2
Molecular Weight502.47 g/mol
Exact Mass501.93
IUPAC Namebromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne
SMILESBr[Re].C#CCSCCSC.C=O.C=O.C=O
InChIInChI=1S/C6H10S2.3CH2O.BrH.Re/c1-3-4-8-6-5-7-2;3*1-2;;/h1H,4-6H2,2H3;3*1H2;1H;/q;;;;;+1/p-1
InChIKeyNOASCMCODBXGIC-UHFFFAOYSA-M
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne?
The IUPAC name of bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne (CID 173005376) is bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne.
What is the SMILES notation for bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne?
The canonical SMILES for bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne is Br[Re].C#CCSCCSC.C=O.C=O.C=O.
What is the InChIKey of bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne?
The InChIKey is NOASCMCODBXGIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10S2.3CH2O.BrH.Re/c1-3-4-8-6-5-7-2;3*1-2;;/h1H,4-6H2,2H3;3*1H2;1H;/q;;;;;+1/p-1.
What are the key properties of bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne?
bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne has a molecular weight of 502.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromorhenium;formaldehyde;3-(2-methylsulfanylethylsulfanyl)prop-1-yne is sourced from PubChem (CID 173005376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).