cyanomethyl(dimethyl)sulfanium bromide

C4H8BrNS — CID 86012705

IUPACcyanomethyl(dimethyl)sulfanium bromide
SMILESC[S+](C)CC#N.[Br-]
InChIInChI=1S/C4H8NS.BrH/c1-6(2)4-3-5;/h4H2,1-2H3;1H/q+1;/p-1
InChIKeyMVRJYJLVDIMFCJ-UHFFFAOYSA-M
MW182.09 g/mol
LogP-2.61
Rot. Bonds1

About cyanomethyl(dimethyl)sulfanium bromide

cyanomethyl(dimethyl)sulfanium bromide (PubChem CID 86012705) has the molecular formula C4H8BrNS and a molecular weight of 182.09 g/mol. Its IUPAC name is cyanomethyl(dimethyl)sulfanium bromide.

Molecular Properties

Compound Namecyanomethyl(dimethyl)sulfanium bromide
PubChem CID86012705
Molecular FormulaC4H8BrNS
Molecular Weight182.09 g/mol
Exact Mass180.96
IUPAC Namecyanomethyl(dimethyl)sulfanium bromide
SMILESC[S+](C)CC#N.[Br-]
InChIInChI=1S/C4H8NS.BrH/c1-6(2)4-3-5;/h4H2,1-2H3;1H/q+1;/p-1
InChIKeyMVRJYJLVDIMFCJ-UHFFFAOYSA-M
XLogP-2.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl(dimethyl)sulfanium
CID 102170155
propanenitrile bromide
CID 19792087
butane;propanenitrile
CID 174979809
cyanophosphanium
CID 23594344
2,2,3-trideuteriopropanenitrile
CID 139606733
3,3-dicyanopropyl(dimethyl)sulfanium iodide
CID 131850870
(2S)-2-deuteriopropanenitrile
CID 136728619
formonitrile;propanenitrile
CID 174670578
4-methylheptanedinitrile
CID 12673956
butane;3-fluoropropanenitrile
CID 176659815
amino-(cyanomethyl)-dimethylazanium bromide
CID 139256595
ethanol;propanenitrile;hydrate
CID 158101075

Frequently Asked Questions

What is the IUPAC name of cyanomethyl(dimethyl)sulfanium bromide?
The IUPAC name of cyanomethyl(dimethyl)sulfanium bromide (CID 86012705) is cyanomethyl(dimethyl)sulfanium bromide.
What is the SMILES notation for cyanomethyl(dimethyl)sulfanium bromide?
The canonical SMILES for cyanomethyl(dimethyl)sulfanium bromide is C[S+](C)CC#N.[Br-].
What is the InChIKey of cyanomethyl(dimethyl)sulfanium bromide?
The InChIKey is MVRJYJLVDIMFCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8NS.BrH/c1-6(2)4-3-5;/h4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of cyanomethyl(dimethyl)sulfanium bromide?
cyanomethyl(dimethyl)sulfanium bromide has a molecular weight of 182.09 g/mol, XLogP of -2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl(dimethyl)sulfanium bromide is sourced from PubChem (CID 86012705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).